PubChem classification download
authorhelma@in-silico.ch <helma@in-silico.ch>
Mon, 12 Nov 2018 16:08:51 +0000 (17:08 +0100)
committerhelma@in-silico.ch <helma@in-silico.ch>
Mon, 12 Nov 2018 16:08:51 +0000 (17:08 +0100)
data/Carcinogenicity-Mouse.csv [new file with mode: 0644]
data/Carcinogenicity-Mouse.json [new file with mode: 0644]
data/Carcinogenicity-Rat.csv [new file with mode: 0644]
data/Carcinogenicity-Rat.json [new file with mode: 0644]
data/Carcinogenicity-Rodents.csv [new file with mode: 0644]
data/Carcinogenicity-Rodents.json [new file with mode: 0644]
lib/download.rb [new file with mode: 0644]
lib/lazar.rb
test/download.rb [new file with mode: 0644]
test/use_cases.rb

diff --git a/data/Carcinogenicity-Mouse.csv b/data/Carcinogenicity-Mouse.csv
new file mode 100644 (file)
index 0000000..c297f54
--- /dev/null
@@ -0,0 +1,979 @@
+SID,SMILES,Carcinogenicity-Mouse
+48413127,C1=CC=C2C(=C1)C3=C(N2)N=C(C=C3)N,carcinogen
+48413128,CC1=CC(=O)[N-]S(=O)(=O)O1.[K+],non-carcinogen
+48413130,CC=NN(C)C=O,carcinogen
+48413132,CC(=O)N,carcinogen
+48413133,CC(=O)NC1=CC=C(C=C1)O,carcinogen
+48413134,CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2,non-carcinogen
+48413136,CC#N,non-carcinogen
+48413138,CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2,non-carcinogen
+48413139,CC(=O)NNC1=CC=C(C=C1)CO,carcinogen
+48413140,CC(=O)NNC(=O)C1=CC=NC=C1,carcinogen
+48413141,CC1=CC(=O)C(C(=O)O1)C(=O)C,non-carcinogen
+48413142,CC(=O)NNC1=CC=CC=C1,carcinogen
+48413145,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2,carcinogen
+48413147,CC(=O)NC1=CC=C(C=C1)CC(=O)O,non-carcinogen
+48413149,C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,carcinogen
+48413150,C=CC=O,non-carcinogen
+48413156,C=CC#N,carcinogen
+48413159,C(CCC(=O)N)CC(=O)N,non-carcinogen
+48413160,C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N,carcinogen
+48413162,COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1,non-carcinogen
+48413163,COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1,carcinogen
+48413166,CC(C)(C=NOC(=O)NC)SC,non-carcinogen
+48413167,C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413172,C=CCCl,non-carcinogen
+48413173,C=CCOCC1CO1,carcinogen
+48413174,C=CCN=C=S,non-carcinogen
+48413175,CC(C)CC(=O)OCC=C,carcinogen
+48413177,C=CCNN.Cl,carcinogen
+48413178,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+],non-carcinogen
+48413179,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N,carcinogen
+48413180,CCOC1=C(C=C(C=C1)NC(=O)C)N,carcinogen
+48413181,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31.Cl,carcinogen
+48413182,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31,carcinogen
+48413184,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N,carcinogen
+48413187,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)N,carcinogen
+48413188,C1=C(OC(=C1)[N+](=O)[O-])C=CC2=NOC(=N2)N,carcinogen
+48413189,C1=CC(=C(C=C1[N+](=O)[O-])N)O,non-carcinogen
+48413190,C1=CC(=C(C=C1[N+](=O)[O-])O)N,non-carcinogen
+48413191,C1=CC(=C(C=C1N)[N+](=O)[O-])O,non-carcinogen
+48413192,C1=CC(=CC=C1C2=CSC(=N2)N)[N+](=O)[O-],carcinogen
+48413193,C1=C(SC(=N1)N)[N+](=O)[O-],non-carcinogen
+48413195,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N,carcinogen
+48413196,CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C,non-carcinogen
+48413198,C1=CC=C(C=C1)C2=CC=C(C=C2)N,carcinogen
+48413200,C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)N,carcinogen
+48413203,C1=NNC(=N1)N,carcinogen
+48413204,C(CCCCCN)CCCCC(=O)O,non-carcinogen
+48413205,[NH4+].[Cl-],non-carcinogen
+48413207,[NH4+].[OH-],non-carcinogen
+48413209,CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O,non-carcinogen
+48413210,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O,non-carcinogen
+48413213,CC=CC1=CC=C(C=C1)OC,non-carcinogen
+48413215,C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O,non-carcinogen
+48413216,C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,non-carcinogen
+48413218,C1=CC=C(C=C1)N.Cl,non-carcinogen
+48413219,COC1=CC=CC=C1N.Cl,carcinogen
+48413220,COC1=CC=C(C=C1)N.Cl,non-carcinogen
+48413221,C1=CC=C(C(=C1)C(=O)O)N,non-carcinogen
+48413222,C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O,non-carcinogen
+48413223,C12C(O[Sb]3OC(C(O[Sb](O1)OC2=O)C(=O)[O-])C(=O)O3)C(=O)[O-].O.O.O.[K+].[K+],non-carcinogen
+48413224,CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,carcinogen
+48413225,CN1CCC=C(C1)C(=O)OC.Cl,carcinogen
+48413229,C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl,carcinogen
+48413232,O1[As]2O[As]3O[As]1O[As](O2)O3,non-carcinogen
+48413233,[O-][As]=O.[Na+],non-carcinogen
+48413235,C(C(C1C(=C(C(=O)O1)O)O)O)O,non-carcinogen
+48413237,CC(=O)OC1=CC=CC=C1C(=O)O,non-carcinogen
+48413239,COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F,non-carcinogen
+48413241,CCNC1=NC(=NC(=N1)Cl)NC(C)C,non-carcinogen
+48413243,CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,carcinogen
+48413245,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,carcinogen
+48413248,CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],carcinogen
+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-carcinogen
+48413251,COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1,non-carcinogen
+48413252,C1=CC=C(C=C1)N=NC2=CC=CC=C2,non-carcinogen
+48413256,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],carcinogen
+48413259,CC(=O)[O-].CC(=O)[O-].[Ba+2],non-carcinogen
+48413260,O.O.[Cl-].[Cl-].[Ba+2],non-carcinogen
+48413262,C1=CC(=CC=C1C(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O,non-carcinogen
+48413263,C1=CC=C(C=C1)C=O,carcinogen
+48413264,C1=CC=CC=C1,carcinogen
+48413265,C1=CC=C(C=C1)[N+]#N.OS(=O)(=O)[O-],carcinogen
+48413266,C1=CC=C(C=C1)S(=O)(=O)NNC(=S)N,non-carcinogen
+48413267,C1=CC(=CC=C1C2=CC=C(C=C2)N)N,carcinogen
+48413268,C1=CC(=CC=C1C2=CC=C(C=C2)N)N.Cl.Cl,carcinogen
+48413269,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,carcinogen
+48413270,C1=CC=C(C=C1)C(=O)[O-].[Na+],non-carcinogen
+48413271,C1=CC=C2C(=C1)C=CO2,carcinogen
+48413272,C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N,non-carcinogen
+48413274,C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O,non-carcinogen
+48413275,C1=CC(=O)C=CC1=O,carcinogen
+48413276,C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3,non-carcinogen
+48413277,C1=CC2=NNN=C2C=C1,non-carcinogen
+48413278,C1=CC=C(C=C1)C(Cl)(Cl)Cl,carcinogen
+48413279,C1=CC=C(C=C1)C(=O)NN,carcinogen
+48413280,CC(=O)OCC1=CC=CC=C1,carcinogen
+48413281,C1=CC=C(C=C1)CO,non-carcinogen
+48413282,C1=CC=C(C=C1)CCl,carcinogen
+48413283,C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O,carcinogen
+48413286,C1=CC=C(C=C1)CNN.Cl.Cl,carcinogen
+48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],carcinogen
+48413288,[Be+2].[O-]S(=O)(=O)[O-],non-carcinogen
+48413289,CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,non-carcinogen
+48413290,C1=CC=C(C=C1)C2=CC=CC=C2,non-carcinogen
+48413291,CC(C)(CCCOC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C2=CC=CC=C2)C(=O)O,carcinogen
+48413292,C1=CC=C(C=C1)C2=CC=CC=C2N.Cl,carcinogen
+48413293,C(C(CO)(CBr)CBr)O,carcinogen
+48413294,CC1CC(CC(C1)(OOC(C)(C)C)OOC(C)(C)C)(C)C,non-carcinogen
+48413296,CC(CCl)OC(C)CCl,carcinogen
+48413297,C(CCl)OCCCl,carcinogen
+48413298,C(CCOCCl)COCCl,non-carcinogen
+48413299,C(COCCl)OCCl,carcinogen
+48413300,C(CCCOCCl)CCOCCl,non-carcinogen
+48413301,C1=CC(=CC=C1COCCl)COCCl,carcinogen
+48413302,C(OCCl)Cl,carcinogen
+48413307,C(CO)N(CCO)C(=S)[S-].[K+],carcinogen
+48413309,CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C,non-carcinogen
+48413311,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,non-carcinogen
+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-carcinogen
+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+],carcinogen
+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],carcinogen
+48413317,C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N,non-carcinogen
+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-carcinogen
+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-carcinogen
+48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogen
+48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogen
+48413322,C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO,non-carcinogen
+48413324,B(O)(O)O,non-carcinogen
+48413325,[O-]Br(=O)=O.[K+],carcinogen
+48413326,C(C=O)Br,non-carcinogen
+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,non-carcinogen
+48413328,C(Cl)(Cl)Br,carcinogen
+48413329,CCBr,carcinogen
+48413330,C(CBr)O,carcinogen
+48413333,C=CC=C,carcinogen
+48413334,CCCCOCCO,carcinogen
+48413335,CC(C)(C)O,carcinogen
+48413336,CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2,non-carcinogen
+48413337,CCCCCl,non-carcinogen
+48413338,CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],non-carcinogen
+48413339,CCCCN(C=O)N,carcinogen
+48413340,CCCCOC(=O)C1=CC=C(C=C1)O,non-carcinogen
+48413346,CC(C)(C)C1=C(C=CC(=C1)OC)O,carcinogen
+48413347,CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,carcinogen
+48413348,CCCCN(CCCC)N,carcinogen
+48413349,CCCCNN.Cl,carcinogen
+48413350,CCCCNNCCCC.Cl.Cl,carcinogen
+48413351,CC(C)(C)C1=C(C=CC(=C1)O)O,non-carcinogen
+48413354,CCCCNC(=O)N,non-carcinogen
+48413356,C1CC(=O)OC1,non-carcinogen
+48413357,CC(=O)[O-].CC(=O)[O-].[Cd+2],non-carcinogen
+48413358,[Cl-].[Cl-].[Cd+2],non-carcinogen
+48413360,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cd+2],non-carcinogen
+48413361,[O-]S(=O)(=O)[O-].[Cd+2],non-carcinogen
+48413362,O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2],non-carcinogen
+48413363,C1=CC(=C(C=C1C=CC(=O)O)O)O,carcinogen
+48413364,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,non-carcinogen
+48413365,CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C,non-carcinogen
+48413372,C1CCC(=O)NCC1,non-carcinogen
+48413373,CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,carcinogen
+48413374,C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl,carcinogen
+48413375,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,carcinogen
+48413376,C(=O)(N)NN.Cl,carcinogen
+48413377,C1=CC=C(C=C1)NNC(=O)N,carcinogen
+48413379,CNC(=O)OC1=CC=CC2=CC=CC=C21,non-carcinogen
+48413380,C1=CC=C2C(=C1)C3=CC=CC=C3N2,carcinogen
+48413381,CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C,non-carcinogen
+48413382,C(Cl)(Cl)(Cl)Cl,carcinogen
+48413384,CCC(CC)(C(=O)NC(=O)N)Br,non-carcinogen
+48413385,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C,non-carcinogen
+48413388,CC1=CCC(CC1=O)C(=C)C,non-carcinogen
+48413390,C1=CC=C(C(=C1)O)O,carcinogen
+48413392,CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C,non-carcinogen
+48413394,CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,non-carcinogen
+48413395,C(C(Cl)(Cl)Cl)(O)O,carcinogen
+48413396,C1=C(C=C(C(=C1N)Cl)C(=O)O)Cl,carcinogen
+48413397,C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,carcinogen
+48413400,C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl,non-carcinogen
+48413401,C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413402,C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O,carcinogen
+48413403,CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413404,CCCC(CCC(CCC(CCC(CCC(CCC(CCC(C)Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413405,[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],non-carcinogen
+48413407,ClCl,non-carcinogen
+48413408,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C,non-carcinogen
+48413409,C1=CC(=CC=C1N)OC2=CC=C(C=C2)Cl,carcinogen
+48413412,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl,non-carcinogen
+48413413,CC(=C)CCl,carcinogen
+48413413,CC(=C)CCl,carcinogen
+48413415,C1=CC=C(C(=C1)[N+](=O)[O-])Cl,carcinogen
+48413416,C1=CC(=CC=C1[N+](=O)[O-])Cl,carcinogen
+48413417,C1=CC(=C(C=C1N)N)Cl,carcinogen
+48413418,C1=CC(=C(C=C1Cl)N)N,carcinogen
+48413419,C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O,non-carcinogen
+48413420,CC(CCl)O,non-carcinogen
+48413421,CC1=C(C=C(C=C1)N)Cl,non-carcinogen
+48413422,CC1=C(C=C(C=C1)Cl)N,carcinogen
+48413423,CC1=C(C=CC(=C1)Cl)N.Cl,carcinogen
+48413425,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C,carcinogen
+48413426,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)NCCO)Cl)C,carcinogen
+48413427,C(C=O)Cl,carcinogen
+48413428,C1=CC=C(C=C1)C(=O)CCl,non-carcinogen
+48413429,CC(=O)NC1=CC=C(C=C1)C(=O)CCl,non-carcinogen
+48413430,C1=CC(=CC=C1N)Cl,non-carcinogen
+48413431,C1=CC(=CC=C1N)Cl.Cl,carcinogen
+48413432,C1=CC=C(C(=C1)C=C(C#N)C#N)Cl,non-carcinogen
+48413433,C1=CC=C(C=C1)Cl,non-carcinogen
+48413434,CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O,carcinogen
+48413435,C(Cl)(Br)Br,carcinogen
+48413436,C(F)(F)Cl,non-carcinogen
+48413437,CCCl,carcinogen
+48413438,C[N+](C)(C)CCCl.[Cl-],non-carcinogen
+48413441,C(Cl)(Cl)Cl,carcinogen
+48413443,C1=CC=NC(=C1)CCl.Cl,non-carcinogen
+48413444,C1=CC(=CN=C1)CCl.Cl,carcinogen
+48413445,C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,non-carcinogen
+48413446,CN(C)C(=O)NC1=CC=C(C=C1)Cl,non-carcinogen
+48413450,C([N+](=O)[O-])(Cl)(Cl)Cl,non-carcinogen
+48413451,C=CC(=C)Cl,carcinogen
+48413453,CC(C=O)Cl,carcinogen
+48413454,CC=CCl,carcinogen
+48413456,C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl,non-carcinogen
+48413458,C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O,non-carcinogen
+48413459,CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl,non-carcinogen
+48413461,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+],non-carcinogen
+48413462,C[N+](C)(C)CCO.[Cl-],non-carcinogen
+48413464,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3],non-carcinogen
+48413465,C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O,carcinogen
+48413466,CC1=C(N=CN1)CSCCNC(=NC)NC#N,non-carcinogen
+48413467,C1=CC=C(C=C1)C=CC=O,non-carcinogen
+48413468,C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N,carcinogen
+48413469,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl,carcinogen
+48413470,CC(=CCCC(=CC=O)C)C,non-carcinogen
+48413474,CC(C)(C(=O)O)OCC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,carcinogen
+48413475,CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,non-carcinogen
+48413476,CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,non-carcinogen
+48413477,C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N,non-carcinogen
+48413479,O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Co+2],carcinogen
+48413480,CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O,non-carcinogen
+48413482,CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O,non-carcinogen
+48413483,CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2,carcinogen
+48413484,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2],non-carcinogen
+48413485,C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.[Cu],non-carcinogen
+48413486,CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C,non-carcinogen
+48413487,C1=CC=C2C(=C1)C=CC(=O)O2,carcinogen
+48413488,CC1=C(C=CC(=C1)OC)N,non-carcinogen
+48413489,CC1=CC(=C(C=C1)OC)N,carcinogen
+48413491,C1=CC=C(C=C1)N(N=O)[O-].[NH4+],carcinogen
+48413495,C1CCC(CC1)NS(=O)(=O)[O-].[Na+],carcinogen
+48413496,CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO,carcinogen
+48413498,C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O,non-carcinogen
+48413499,C1CCC(=O)CC1,non-carcinogen
+48413500,C1CCC(CC1)NSC2=NC3=CC=CC=C3S2,non-carcinogen
+48413501,C1CCC(CC1)N.Cl,non-carcinogen
+48413502,C1CCC(CC1)N.OS(=O)(=O)O,non-carcinogen
+48413505,C1CNP(=O)(OC1)N(CCCl)CCCl,carcinogen
+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-carcinogen
+48413507,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C,carcinogen
+48413509,COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+],non-carcinogen
+48413510,CN(C)NN=C1C(=NC=N1)C(=O)N,carcinogen
+48413511,CN(C)NC(=O)CCC(=O)O,carcinogen
+48413512,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,non-carcinogen
+48413513,C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,non-carcinogen
+48413514,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,carcinogen
+48413515,C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl,carcinogen
+48413516,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,carcinogen
+48413517,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,non-carcinogen
+48413522,CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C,non-carcinogen
+48413523,CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,non-carcinogen
+48413524,CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO,non-carcinogen
+48413532,CC(=O)NNC(=O)C,non-carcinogen
+48413533,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,carcinogen
+48413534,C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C,non-carcinogen
+48413535,C=CCN(CC=C)N,carcinogen
+48413536,C=CCNNCC=C.Cl.Cl,carcinogen
+48413539,C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogen
+48413540,COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O,carcinogen
+48413541,C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N,non-carcinogen
+48413542,C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N)N,non-carcinogen
+48413543,C1=CC(=C(C=C1N)N)O.Cl.Cl,carcinogen
+48413544,CC1=C(C=C(C=C1)N)N,carcinogen
+48413545,CC1=C(C=C(C=C1)N)N.Cl.Cl,carcinogen
+48413546,CC1=C(C=CC=C1N)N.Cl.Cl,non-carcinogen
+48413547,CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O,non-carcinogen
+48413548,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,non-carcinogen
+48413549,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,non-carcinogen
+48413551,C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32,carcinogen
+48413552,C1=CC=C2C(=C1)OC3=CC=CC=C3O2,non-carcinogen
+48413555,C(C(CBr)Br)Cl,carcinogen
+48413556,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogen
+48413557,C(CBr)Br,carcinogen
+48413558,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogen
+48413561,CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C,non-carcinogen
+48413562,CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl,carcinogen
+48413563,C1COC(C(O1)Cl)Cl,non-carcinogen
+48413565,C(=O)C(=C(C(=O)O)Cl)Cl,non-carcinogen
+48413566,CC(=C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,non-carcinogen
+48413567,C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl,non-carcinogen
+48413568,C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],non-carcinogen
+48413569,C1=C(C=C(C(=C1Cl)N)Cl)N,carcinogen
+48413570,C(C(=O)O)(Cl)Cl,carcinogen
+48413571,C(#CCl)Cl,carcinogen
+48413572,C1=CC=C(C(=C1)Cl)Cl,non-carcinogen
+48413573,C1=CC(=CC=C1Cl)Cl,carcinogen
+48413575,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl,carcinogen
+48413577,C(C=CCCl)Cl,carcinogen
+48413578,C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl,non-carcinogen
+48413579,C(F)(F)(Cl)Cl,non-carcinogen
+48413580,C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl,non-carcinogen
+48413581,CC(Cl)Cl,non-carcinogen
+48413582,C(CCl)Cl,carcinogen
+48413583,C1=CC(=C(C=C1Cl)Cl)O,non-carcinogen
+48413584,CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,non-carcinogen
+48413585,CC(C(=O)O)OC1=C(C=CC(=C1)Cl)Cl,non-carcinogen
+48413586,C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,non-carcinogen
+48413587,CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl,non-carcinogen
+48413588,CCCCC(CC)COC(=O)COC1=C(C=C(C=C1)Cl)Cl,non-carcinogen
+48413589,CC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl,non-carcinogen
+48413590,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,non-carcinogen
+48413591,C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl,non-carcinogen
+48413592,CC(CCl)Cl,carcinogen
+48413593,COP(=O)(OC)OC=C(Cl)Cl,carcinogen
+48413595,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl,carcinogen
+48413596,C1CCC(CC1)NC(=S)NC2CCCCC2,non-carcinogen
+48413597,C1C2C3CC4C(C3C1C5C2O5)O4,non-carcinogen
+48413598,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413599,C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6,non-carcinogen
+48413601,CCOP(=O)(CC1CO1)OCC,non-carcinogen
+48413603,CCN(CC)C(=O)C1=CC(=CC=C1)C,non-carcinogen
+48413607,CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl,non-carcinogen
+48413611,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,carcinogen
+48413612,CCNC(=S)NCC,non-carcinogen
+48413614,C(=O)NNC=O,carcinogen
+48413615,C1C2=CC=CC=C2C(=O)N3N1C(=O)C4=CC=CC=C4C3,carcinogen
+48413616,C1C(O1)COC2=CC(=CC=C2)OCC3CO3,carcinogen
+48413620,C1CC(=O)OC2=CC=CC=C21,carcinogen
+48413621,CCCC1=CC2=C(C=C1)OCO2,carcinogen
+48413622,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)O)O)N.Cl.Cl,carcinogen
+48413624,CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C,carcinogen
+48413627,CNC(=O)CSP(=S)(OC)OC,non-carcinogen
+48413629,CC1CC(OC(O1)C)OC(=O)C,non-carcinogen
+48413630,COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N,carcinogen
+48413631,COC1=CC(=C(C=C1)N)OC.Cl,non-carcinogen
+48413632,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,non-carcinogen
+48413633,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.Cl.Cl,carcinogen
+48413641,CO[P+](=O)OC,non-carcinogen
+48413642,COP(=O)(C)OC,non-carcinogen
+48413643,COP(=O)(N1CCOCC1)OC,non-carcinogen
+48413646,COC(=O)C1=CC=C(C=C1)C(=O)OC,non-carcinogen
+48413647,CC(=O)N(C)C,non-carcinogen
+48413648,CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl,non-carcinogen
+48413649,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl,non-carcinogen
+48413651,CC1=CC(=CC(=C1N(C)C)C)O,non-carcinogen
+48413652,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C,non-carcinogen
+48413653,CN(C)CCO,non-carcinogen
+48413656,CN(C)C1=CC=CC=C1,non-carcinogen
+48413657,C[As](=O)(C)O,non-carcinogen
+48413659,CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C,carcinogen
+48413660,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N.Cl.Cl,carcinogen
+48413661,CN(C)C(=O)Cl,carcinogen
+48413662,CNC.CN(C)C(=S)S,non-carcinogen
+48413664,CN(C)C=O,non-carcinogen
+48413665,CN(C)N,carcinogen
+48413666,CNNC.Cl.Cl,carcinogen
+48413670,CC(=CCl)C,carcinogen
+48413672,CCCCCCC(C)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-],non-carcinogen
+48413673,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O,non-carcinogen
+48413674,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-].[Na+],non-carcinogen
+48413678,C1CN(CCN1N=O)N=O,carcinogen
+48413681,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],carcinogen
+48413681,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],carcinogen
+48413684,C1COCCO1,carcinogen
+48413685,CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC,non-carcinogen
+48413686,C1CCN(CC1)C(=S)SSSSSSC(=S)N2CCCCC2,non-carcinogen
+48413688,CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl,non-carcinogen
+48413689,C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3,non-carcinogen
+48413690,C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2,non-carcinogen
+48413691,C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2,non-carcinogen
+48413692,C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3,carcinogen
+48413694,CCC(O)OC(CC)O,non-carcinogen
+48413695,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+],carcinogen
+48413697,C(=S)(N)NNC(=S)N,non-carcinogen
+48413700,CCCCCCCCCCCCN=C(N)N.CC(=O)O,non-carcinogen
+48413704,CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O,carcinogen
+48413705,CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O,carcinogen
+48413708,C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+],non-carcinogen
+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-carcinogen
+48413713,CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O,non-carcinogen
+48413715,C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48413716,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48413717,C(C(OC(F)F)(F)F)(F)Cl,non-carcinogen
+48413718,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,carcinogen
+48413718,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,carcinogen
+48413720,CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O,non-carcinogen
+48413721,C1C(O1)CCl,non-carcinogen
+48413722,C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,non-carcinogen
+48413724,CCC1CO1,non-carcinogen
+48413725,C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+],non-carcinogen
+48413726,CCCCCCCCCCCCCCCCCC(=O)[O-].CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O,non-carcinogen
+48413727,C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4,non-carcinogen
+48413728,CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O,non-carcinogen
+48413729,CC12CCC3C(C1CCC2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl,carcinogen
+48413730,COC1=CC=C(C=C1)CC=C,carcinogen
+48413732,CCC1=NC=CC(=C1)C(=S)N,carcinogen
+48413734,CCSCCC(C(=O)O)N,carcinogen
+48413736,CCOC1=CC=CC=C1C(=O)N,carcinogen
+48413738,CCOC(=O)C=C,carcinogen
+48413739,CCO,non-carcinogen
+48413742,CCOC(=O)CBr,non-carcinogen
+48413744,CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl,non-carcinogen
+48413745,CCN(C=O)N,carcinogen
+48413747,CCN(C(=N[N+](=O)[O-])N)N=O,carcinogen
+48413749,CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,non-carcinogen
+48413751,CCC1=CC=CC=C1,carcinogen
+48413752,C(CO)O,non-carcinogen
+48413753,C1COS(=O)(=O)O1,non-carcinogen
+48413754,C1CN1,carcinogen
+48413755,C1CO1,carcinogen
+48413756,C1CNC(=S)N1,carcinogen
+48413757,C1CNC(=O)N1,non-carcinogen
+48413758,C(CNC(=S)[S-])NC(=S)[S-].[Na+].[Na+],non-carcinogen
+48413760,CCCCC(CC)CO,carcinogen
+48413761,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,carcinogen
+48413762,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,carcinogen
+48413763,CCNN.Cl,carcinogen
+48413768,CCS(=O)(=O)C1=CC=C(C2=CC=CC=C21)S(=O)(=O)N,carcinogen
+48413769,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogen
+48413770,CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O,non-carcinogen
+48413771,CC1(C2CCC(O1)(CC2)C)C,non-carcinogen
+48413772,COC1=C(C=CC(=C1)CC=C)O,non-carcinogen
+48413774,CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+],non-carcinogen
+48413775,CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC,non-carcinogen
+48413776,CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,non-carcinogen
+48413778,C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.[Fe+3],non-carcinogen
+48413779,CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3],non-carcinogen
+48413780,CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C,carcinogen
+48413781,CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,non-carcinogen
+48413782,C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O,non-carcinogen
+48413783,CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,non-carcinogen
+48413785,[F-].[Na+],non-carcinogen
+48413786,C1=CC(=CC=C1C2=CC=C(C=C2)F)N,carcinogen
+48413789,C1=C(C(=O)NC(=O)N1)F,carcinogen
+48413790,CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl,non-carcinogen
+48413792,C=O,carcinogen
+48413795,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NNC=O,carcinogen
+48413797,C(=O)NN,carcinogen
+48413799,CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O,carcinogen
+48413801,C1=COC=C1,carcinogen
+48413802,C1=COC(=C1)C=O,carcinogen
+48413803,C1=COC(=C1)CO,carcinogen
+48413804,C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl,carcinogen
+48413808,CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O,non-carcinogen
+48413809,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-],carcinogen
+48413810,CC(=CCCC(=CCOC(=O)C)C)C,non-carcinogen
+48413812,CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O,non-carcinogen
+48413813,CC1=CC=CN2C1=NC3=C2N=C(C=C3)N,carcinogen
+48413814,C1=CC2=NC3=C(N2C=C1)N=C(C=C3)N,carcinogen
+48413815,C(CC(=O)O)C(C(=O)O)N,non-carcinogen
+48413816,C1=CC(=CC=C1C(=O)O)NNC(=O)CCC(C(=O)O)N,carcinogen
+48413817,C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N,non-carcinogen
+48413818,C(CC=O)CC=O,non-carcinogen
+48413823,C1C(O1)CO,carcinogen
+48413825,C1COS(=O)O1,non-carcinogen
+48413827,CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na+].[Na+],non-carcinogen
+48413828,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=C5.[Na+],non-carcinogen
+48413829,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=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogen
+48413830,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=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogen
+48413831,CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC,carcinogen
+48413834,C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl,carcinogen
+48413836,C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413839,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413845,C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl,non-carcinogen
+48413846,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,carcinogen
+48413847,C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl,non-carcinogen
+48413848,CC=CC=CC=O,carcinogen
+48413849,CN(C)C(=O)NC1CC2CC1C3C2CCC3,non-carcinogen
+48413850,C1N2CN3CN1CN(C2)C3,non-carcinogen
+48413853,CCCCCC=NN(C)C=O,carcinogen
+48413854,CCCCCC(=O)N,carcinogen
+48413855,CCCCCC,carcinogen
+48413858,CCCCCCC1=C(C=C(C=C1)O)O,non-carcinogen
+48413861,NN,carcinogen
+48413862,NN.OS(=O)(=O)O,carcinogen
+48413863,C1=CC(=CC=C1C2=CSC(=N2)NN)N,carcinogen
+48413864,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NN,carcinogen
+48413865,C1=CC(=CC=C1C2=CSC(=N2)NN)[N+](=O)[O-],carcinogen
+48413867,C1=CC(=CC=C1C(=O)O)NN,non-carcinogen
+48413868,C1=CC(=CC=C1C(=O)O)NN.Cl,carcinogen
+48413869,C1=CC=C(C=C1)NNC2=CC=CC=C2,carcinogen
+48413872,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,non-carcinogen
+48413874,OO,carcinogen
+48413875,C1=CC(=CC=C1O)O,carcinogen
+48413876,C1=CC=C(C=C1)COC2=CC=C(C=C2)O,non-carcinogen
+48413878,CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O,carcinogen
+48413880,CCOC1=CC=C(C=C1)NC(=O)CC(C)O,carcinogen
+48413882,COC1=CC=C(C=C1)C(C=C)O,carcinogen
+48413885,C(CO)N(C(=O)N)N=O,carcinogen
+48413887,C(CO)NN,carcinogen
+48413889,C1=CC2=C(C(=C1)O)N=CC=C2,non-carcinogen
+48413890,C=CC(C1=CC2=C(C=C1)OCO2)O,carcinogen
+48413892,CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,carcinogen
+48413893,C1=CN(N=C1NC(=NCC(F)(F)F)N)CCCCC(=O)N,carcinogen
+48413894,CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl,non-carcinogen
+48413896,C1=CC=C2C(=C1)C=CN2,non-carcinogen
+48413897,C1=CC=C2C(=C1)C(=CN2)CC(=O)O,non-carcinogen
+48413900,CC(C1OCC(O1)CO)I,carcinogen
+48413902,C(I)(I)I,non-carcinogen
+48413904,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N,carcinogen
+48413908,CC(=C)C,non-carcinogen
+48413909,CC(C)COC(=O)C1=CC=C(C=C1)O,non-carcinogen
+48413910,CC(C)CON=O,carcinogen
+48413912,CC(C)C=O,non-carcinogen
+48413913,C(C(F)(F)F)(OC(F)F)Cl,non-carcinogen
+48413914,C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O,non-carcinogen
+48413916,C1=CN=CC=C1C(=O)NN,carcinogen
+48413917,C1=CN=CC=C1C(=O)N,non-carcinogen
+48413918,C1=CN=CC=C1C(=O)O,non-carcinogen
+48413919,COC1=CC(=CNNC(=O)C2=CC=NC=C2)C=CC1=O,carcinogen
+48413920,CC1=CC(=O)CC(C1)(C)C,non-carcinogen
+48413921,C1CN(P(=O)(OC1)NCCCl)CCCl,carcinogen
+48413922,CC(=C)C=C,carcinogen
+48413923,CC(C)O,non-carcinogen
+48413924,CC(C)OC1=CC=C(C=C1)NC2=CC=CC=C2,non-carcinogen
+48413925,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,non-carcinogen
+48413926,CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C,non-carcinogen
+48413927,CC(C)OC(=O)NC1=CC=CC=C1,non-carcinogen
+48413928,CC=CC1=CC2=C(C=C1)OCO2,non-carcinogen
+48413933,C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413935,C1=C(OC=C(C1=O)O)CO,carcinogen
+48413937,CC(=O)[O-].CC(=O)[O-].[Pb+2],non-carcinogen
+48413938,CC(=O)O[Pb]OC(=O)C.O.O.O.O.[Pb].[Pb],carcinogen
+48413939,CN(C)C(=S)S[Pb]SC(=S)N(C)C,non-carcinogen
+48413940,CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C,carcinogen
+48413941,CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl,non-carcinogen
+48413942,CC1=CCC(CC1)C(=C)C,non-carcinogen
+48413943,CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,non-carcinogen
+48413948,CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,carcinogen
+48413950,CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C.Cl.Cl.Cl,non-carcinogen
+48413951,CC1=CC(=C2C(=C1O)C(=O)C34C5C6C(C3C(=O)C7=C(C8=C(C=C(C(=C8C(=O)C67C(C5O)C(=O)C4=C2O)O)C)O)O)O)O,carcinogen
+48413952,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C,non-carcinogen
+48413953,O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-],non-carcinogen
+48413954,CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC,non-carcinogen
+48413955,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,non-carcinogen
+48413956,C1=CC(=O)NNC1=O,non-carcinogen
+48413957,C(=C[O-])C=O.[Na+],carcinogen
+48413958,C(CNC(=S)[S-])NC(=S)[S-].[Mn+2],non-carcinogen
+48413959,O.[O-]S(=O)(=O)[O-].[Mn+2],non-carcinogen
+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-carcinogen
+48413961,C(C(C(C(C(CO)O)O)O)O)O,non-carcinogen
+48413963,CC1=C(N=C2C(=C1)C3=CC=CC=C3N2)[NH3+].CC(=O)[O-],carcinogen
+48413964,CC1=CC2=C(C=CC=N2)C3=C1N(C(=N3)N)C,carcinogen
+48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,carcinogen
+48413966,C1(=NC(=NC(=N1)N)N)N,non-carcinogen
+48413968,C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl,carcinogen
+48413969,CC1CCC(C(C1)O)C(C)C,non-carcinogen
+48413971,C1=CC=C2C(=C1)NC(=S)S2,non-carcinogen
+48413972,C1=CC=C2C(=C1)N=C(S2)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2],non-carcinogen
+48413975,[Cl-].[Cl-].[Hg+2],non-carcinogen
+48413976,[Cl-].[Hg+],non-carcinogen
+48413977,C[Hg]Cl,carcinogen
+48413978,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC,non-carcinogen
+48413980,CC(=C)C#N,non-carcinogen
+48413984,COC1=NN(C(=O)S1)CSP(=S)(OC)OC,carcinogen
+48413986,CSCCC(C(=O)O)N,non-carcinogen
+48413987,CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,non-carcinogen
+48413988,COC1=C(C=CC(=C1)N)N=NC2=CC=CC=C2,non-carcinogen
+48413989,COC1=C(C=CC(=C1)N=NC2=CC=CC=C2)N,carcinogen
+48413992,COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl,non-carcinogen
+48413994,COC(C1=CC=CC=C1)C(=O)O,non-carcinogen
+48413995,COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,non-carcinogen
+48413997,CBr,non-carcinogen
+48413998,CC(C)(C)OC,carcinogen
+48413999,COC(=O)N,non-carcinogen
+48414001,CC1=C(C=CC(=C1)Cl)OCC(=O)O,non-carcinogen
+48414002,CC(C)(C(=O)OC)OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,carcinogen
+48414003,CN1C=C(C(=O)C2=C1N=C(C=C2)C=CC3=CC=C(O3)[N+](=O)[O-])C(=O)[O-].[K+],carcinogen
+48414006,CN(C=O)N,carcinogen
+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-carcinogen
+48414010,CC(=C)C(=O)OC,non-carcinogen
+48414011,COS(=O)(=O)C,carcinogen
+48414012,CN(C(=N[N+](=O)[O-])N)N=O,carcinogen
+48414013,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-],carcinogen
+48414020,CCCCCCC(=O)C=CCCCCCCCCC(=O)OC,non-carcinogen
+48414021,COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogen
+48414022,CN1CCCC1=O,carcinogen
+48414023,CNC1=NC=NC2=C1NC=N2,non-carcinogen
+48414024,CNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O,non-carcinogen
+48414025,CC(C1=CC=CC=C1)O,non-carcinogen
+48414026,CC(C)CC=NN(C)C=O,carcinogen
+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-carcinogen
+48414032,C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl,carcinogen
+48414034,C(Cl)Cl,carcinogen
+48414035,CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C,carcinogen
+48414037,C1=CC(=CC=C1CC2=CC=C(C=C2)N)N.Cl.Cl,carcinogen
+48414038,CCC(=NO)C,carcinogen
+48414039,COC1=C(C=C(C=C1)CC=C)OC,carcinogen
+48414042,CNN,carcinogen
+48414043,CN[NH3+].OS(=O)(=O)[O-],carcinogen
+48414045,CC1=NC=CN1,carcinogen
+48414046,CC1=CC=CC2=CC=CC=C12,non-carcinogen
+48414047,CC1=CC2=CC=CC=C2C=C1,non-carcinogen
+48414051,CN(C1=NC=NC2=C1NC=N2)N=O,carcinogen
+48414052,CN(C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)N=O,carcinogen
+48414054,C=CC(=O)NCO,carcinogen
+48414055,COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl,carcinogen
+48414058,CC1=CC=C(C=C1)C=C,non-carcinogen
+48414059,CC1=CC(=O)NC(=S)N1,non-carcinogen
+48414061,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],non-carcinogen
+48414062,CC1=NC=C(N1CCO)[N+](=O)[O-],carcinogen
+48414063,CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,non-carcinogen
+48414064,CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C,carcinogen
+48414065,C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48414067,CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O,non-carcinogen
+48414069,O=[Mo](=O)=O,carcinogen
+48414070,CC(=O)NN,carcinogen
+48414071,C(C(=O)O)Cl,non-carcinogen
+48414073,C[As](=O)(O)O,non-carcinogen
+48414076,C(CC(=O)[O-])C(C(=O)O)N.[Na+],non-carcinogen
+48414077,C(CC(=O)O)C(C(=O)[O-])N.[Na+],non-carcinogen
+48414083,CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O,non-carcinogen
+48414084,C1=CC=C2C=CC=CC2=C1,carcinogen
+48414085,C1=CC=C2C(=C1)C=CC=C2CC(=O)N,non-carcinogen
+48414086,C1=CC=C2C(=C1)C=CC=C2CC(=O)O,non-carcinogen
+48414087,C1=CC2=C(C=CC=C2N)C(=C1)N,carcinogen
+48414088,C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl,non-carcinogen
+48414089,C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4,non-carcinogen
+48414090,C1=CC=C2C(=C1)C=CC=C2NC(=S)N,non-carcinogen
+48414091,C1=CC=C2C(=C1)C=CC=C2N,carcinogen
+48414092,C1=CC=C2C=C(C=CC2=C1)N,carcinogen
+48414093,C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N,non-carcinogen
+48414094,CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O,non-carcinogen
+48414097,CC(=O)[O-].CC(=O)[O-].[Ni+2],non-carcinogen
+48414098,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2],non-carcinogen
+48414099,O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2],non-carcinogen
+48414100,C1=CC(=CN=C1)C(=O)N,non-carcinogen
+48414102,CN1CCCC1C2=CN=CC=C2.Cl,non-carcinogen
+48414103,C1=CC(=CN=C1)C(=O)O,non-carcinogen
+48414104,C1=CC(=CN=C1)C(=O)NN,carcinogen
+48414106,[O-][Nb](=O)=O.[Na+],non-carcinogen
+48414107,CCNC(=O)NC1=NC=C(S1)[N+](=O)[O-],carcinogen
+48414109,[N]=O,non-carcinogen
+48414110,C(C(=O)O)N(CC(=O)O)CC(=O)O,carcinogen
+48414111,C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+],non-carcinogen
+48414112,N(=O)[O-].[Na+],non-carcinogen
+48414113,CCOC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-],carcinogen
+48414114,COC1=C(C=C(C=C1)[N+](=O)[O-])N,carcinogen
+48414115,C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N,carcinogen
+48414118,C1=CC2=NC=C(N2C=C1)C3=CC=C(O3)[N+](=O)[O-],carcinogen
+48414121,CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414124,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O,carcinogen
+48414126,CCC=C(CC)[N+](=O)[O-],carcinogen
+48414127,C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O,non-carcinogen
+48414128,C1=CC(=C(C=C1N)[N+](=O)[O-])N,carcinogen
+48414129,C1=CC(=C(C=C1[N+](=O)[O-])N)N,non-carcinogen
+48414130,CC1=C(C=C(C=C1)[N+](=O)[O-])N,carcinogen
+48414131,C1CC2=CC=CC3=C(C=CC1=C23)[N+](=O)[O-],carcinogen
+48414132,C1=CC(=CC=C1N)[N+](=O)[O-],non-carcinogen
+48414133,COC1=CC=CC=C1[N+](=O)[O-],carcinogen
+48414134,C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O,non-carcinogen
+48414135,C1=CC=C(C=C1)[N+](=O)[O-],carcinogen
+48414136,C1=CC2=C(C=C1[N+](=O)[O-])NC=N2,carcinogen
+48414137,C1=CC(=CC=C1C(=O)O)[N+](=O)[O-],non-carcinogen
+48414141,C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl,carcinogen
+48414143,C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414148,C[N+](=O)[O-],carcinogen
+48414149,C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-],non-carcinogen
+48414153,C(C[N+](=O)[O-])C(=O)O,non-carcinogen
+48414177,CN(C(=O)N)N=O,carcinogen
+48414195,CN(C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3)N=O,non-carcinogen
+48414196,CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O,non-carcinogen
+48414197,CCCCN(CCCC)N=O,carcinogen
+48414200,CN(C)N=O,carcinogen
+48414201,C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O,non-carcinogen
+48414202,C1=CC=C(C=C1)NC2=CC=C(C=C2)N=O,carcinogen
+48414211,C1CCCN(CC1)N=O,carcinogen
+48414226,COC(=O)C(C1CCCCN1N=O)C2=CC=CC=C2,non-carcinogen
+48414233,C1CCN(CC1)N=O,carcinogen
+48414235,C1CCN(C1)N=O,carcinogen
+48414239,CC1=CC=CC=C1[N+](=O)[O-],carcinogen
+48414240,CC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogen
+48414241,N#[N+][O-],non-carcinogen
+48414242,CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO,non-carcinogen
+48414243,C1=C(C(=C(C(=C1Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br,carcinogen
+48414244,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,non-carcinogen
+48414246,CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C,carcinogen
+48414247,C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2,non-carcinogen
+48414248,CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl,carcinogen
+48414249,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,non-carcinogen
+48414255,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,non-carcinogen
+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+],non-carcinogen
+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-carcinogen
+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-carcinogen
+48414261,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogen
+48414262,CNC(=O)ON=C(C(=O)N(C)C)SC,non-carcinogen
+48414263,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,carcinogen
+48414265,CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O,non-carcinogen
+48414269,CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl,non-carcinogen
+48414270,C1=CC(=CC=C1N)OC2=CC=C(C=C2)N,carcinogen
+48414272,C1COCCN1SC2=NC3=CC=CC=C3S2,non-carcinogen
+48414274,CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl,non-carcinogen
+48414275,[O-][O+]=O,carcinogen
+48414277,CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogen
+48414279,CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+],non-carcinogen
+48414280,COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,carcinogen
+48414281,C(C(Cl)(Cl)Cl)(Cl)Cl,carcinogen
+48414282,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],carcinogen
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,non-carcinogen
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,non-carcinogen
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,non-carcinogen
+48414286,C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-],non-carcinogen
+48414287,CCCCC=NN(C)C=O,carcinogen
+48414289,CCCCCNN.Cl,carcinogen
+48414293,CCOC1=CC=C(C=C1)NC(=O)C,carcinogen
+48414295,C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl,carcinogen
+48414296,CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C,carcinogen
+48414298,C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl,non-carcinogen
+48414299,CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,carcinogen
+48414300,CCC1(C(=O)NC(=NC1=O)[O-])C2=CC=CC=C2.[Na+],carcinogen
+48414301,C1=CC=C(C=C1)O,non-carcinogen
+48414302,C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,carcinogen
+48414303,C1=CC=C2C(=C1)NC3=CC=CC=C3S2,non-carcinogen
+48414304,CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl,carcinogen
+48414306,C1=CC=C(C=C1)N=C=S,non-carcinogen
+48414307,CC1=NN(C(=O)C1)C2=CC=CC=C2,non-carcinogen
+48414308,C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2,non-carcinogen
+48414309,C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl,non-carcinogen
+48414310,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,carcinogen
+48414311,C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2,non-carcinogen
+48414312,C1=CC=C(C=C1)NC(=S)N,non-carcinogen
+48414313,C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32,non-carcinogen
+48414314,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,carcinogen
+48414315,C1=CC(=CC(=C1)N)N,non-carcinogen
+48414317,C1=CC(=CC(=C1)N)N.Cl.Cl,non-carcinogen
+48414318,C1=CC=C(C(=C1)N)N.Cl.Cl,carcinogen
+48414319,C1=CC(=CC=C1N)N.Cl.Cl,non-carcinogen
+48414320,CNCC(C1=CC(=CC=C1)O)O.Cl,non-carcinogen
+48414322,C1=CC=C(C=C1)CCNN.OS(=O)(=O)O,carcinogen
+48414325,C1=CC=C(C=C1)NN,non-carcinogen
+48414326,C1=CC=C(C=C1)NN.Cl,carcinogen
+48414327,CC(CC1=CC=CC=C1)NN.Cl,non-carcinogen
+48414328,CC(=O)O[Hg]C1=CC=CC=C1,non-carcinogen
+48414329,C1=CC=C(C=C1)C2=CC=CC=C2O,non-carcinogen
+48414330,C1=CC=C(C=C1)C2=CC=C(C=C2)O,non-carcinogen
+48414331,C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+],non-carcinogen
+48414333,CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N.Cl,carcinogen
+48414334,CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)O,carcinogen
+48414335,CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl,non-carcinogen
+48414337,C1=CC=C(C(=C1)C(=O)N)C(=O)N,non-carcinogen
+48414338,C1=CC=C2C(=C1)C(=O)OC2=O,non-carcinogen
+48414339,C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N,non-carcinogen
+48414340,CC(CN(C)C1=NN=C(C=C1)NN)O.Cl.Cl,non-carcinogen
+48414345,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,carcinogen
+48414345,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,carcinogen
+48414347,CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2,carcinogen
+48414348,CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl,non-carcinogen
+48414350,CC1(COC1=O)C,non-carcinogen
+48414352,C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br,carcinogen
+48414355,CCCCCCCCCC1=CC=C(C=C1)OCCOCCO,non-carcinogen
+48414356,CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO,non-carcinogen
+48414357,C=CC1=CC=CC=[N+]1[O-],non-carcinogen
+48414361,CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O,non-carcinogen
+48414363,C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4,non-carcinogen
+48414367,CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C,non-carcinogen
+48414369,CC1=CC=CC=C1OCC(CNCCN2C=C(C(=O)NC2=O)C)O.Cl,non-carcinogen
+48414370,CCC1(C(=O)NCNC1=O)C2=CC=CC=C2,carcinogen
+48414371,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O,carcinogen
+48414373,CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl,carcinogen
+48414375,CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl,non-carcinogen
+48414376,CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O,non-carcinogen
+48414377,CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O.Cl,non-carcinogen
+48414379,CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,non-carcinogen
+48414380,C1COC1=O,carcinogen
+48414381,CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl,non-carcinogen
+48414382,CCCCN(CC)C(=O)SCCC,non-carcinogen
+48414383,CCCN(C=O)N,carcinogen
+48414384,CCCOC(=O)C1=CC(=C(C(=C1)O)O)O,non-carcinogen
+48414385,CCCOC(=O)C1C(CC2=CC3=C(C=C2C1C(=O)OCCC)OCO3)C,non-carcinogen
+48414388,CC=C,non-carcinogen
+48414390,CC(COC(C)(C)C)O,carcinogen
+48414391,CC1CO1,carcinogen
+48414392,CCCNN.Cl,carcinogen
+48414393,CCCC1=CC(=O)NC(=S)N1,carcinogen
+48414394,CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=CC=C3,non-carcinogen
+48414399,C1=CN=C(C=N1)C(=O)N,non-carcinogen
+48414400,C1=CC=NC=C1,carcinogen
+48414401,CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O,non-carcinogen
+48414402,CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl,non-carcinogen
+48414403,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,non-carcinogen
+48414406,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl,non-carcinogen
+48414407,C1=CC(=CC=C1NO)N=O,non-carcinogen
+48414408,CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl,non-carcinogen
+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-carcinogen
+48414411,CC1=CC(=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32)[N+](=O)[O-],carcinogen
+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-carcinogen
+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+],carcinogen
+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],non-carcinogen
+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-carcinogen
+48414419,CC1=CC(=C(C=C1NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],non-carcinogen
+48414421,C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO,non-carcinogen
+48414422,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,carcinogen
+48414423,C1=CC(=CC(=C1)O)O,non-carcinogen
+48414424,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,non-carcinogen
+48414426,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C,non-carcinogen
+48414428,CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.Cl,non-carcinogen
+48414429,CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O,carcinogen
+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,carcinogen
+48414431,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,carcinogen
+48414433,C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl,carcinogen
+48414434,CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC,non-carcinogen
+48414437,C1=CC=C2C(=C1)C(=O)NS2(=O)=O,non-carcinogen
+48414439,C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+],non-carcinogen
+48414440,C=CCC1=CC2=C(C=C1)OCO2,carcinogen
+48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O,carcinogen
+48414443,CC1=CCCC(=CC=C(C(CC(=CCC1)C)O)C(C)C)C,non-carcinogen
+48414444,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br,non-carcinogen
+48414446,[Se],non-carcinogen
+48414447,CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,carcinogen
+48414448,CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C,non-carcinogen
+48414449,O=[Se]=O,non-carcinogen
+48414450,S=[Se],carcinogen
+48414452,CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl,non-carcinogen
+48414453,C1OC2=C(O1)C=C(C=C2)O,carcinogen
+48414454,CCNC1=NC(=NC(=N1)Cl)NCC,non-carcinogen
+48414455,C(=O)(O)[O-].[Na+],non-carcinogen
+48414456,C1=C(C=C(C(=C1Cl)[O-])SC2=CC(=CC(=C2[O-])Cl)Cl)Cl.[Na+].[Na+],non-carcinogen
+48414457,[Na+].[Cl-],non-carcinogen
+48414458,[O-]Cl=O.[Na+],non-carcinogen
+48414460,CCN(CC)C(=S)[S-].O.O.O.[Na+],non-carcinogen
+48414461,[O-]Cl.[Na+],non-carcinogen
+48414463,CC=CC=CC(=O)O,non-carcinogen
+48414464,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl,non-carcinogen
+48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O,carcinogen
+48414469,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogen
+48414470,CC1(C(=C)C2(C(C1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C,carcinogen
+48414471,C=CC1=CC=CC=C1,carcinogen
+48414472,C1=CC=C(C=C1)C=C[N+](=O)[O-],non-carcinogen
+48414473,C1C(O1)C2=CC=CC=C2,carcinogen
+48414474,C1CC(=O)OC1=O,non-carcinogen
+48414475,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O,non-carcinogen
+48414476,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,non-carcinogen
+48414477,CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C,non-carcinogen
+48414478,CCN(CC)C(=S)SCC(=C)Cl,carcinogen
+48414479,CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C,carcinogen
+48414480,[O-]S(=O)(=O)[O-].[Na+].[Na+],non-carcinogen
+48414481,CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N,non-carcinogen
+48414482,[O-]S(=O)S(=O)(=O)[O-].[K+].[K+],non-carcinogen
+48414483,C1C=CCS1(=O)=O,non-carcinogen
+48414488,CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C,carcinogen
+48414490,CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O,non-carcinogen
+48414491,CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,carcinogen
+48414495,C1CC(OC1)N2C=C(C(=O)NC2=O)F,non-carcinogen
+48414496,C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48414497,C(C=CCl)Cl,carcinogen
+48414497,C(C=CCl)Cl,carcinogen
+48414499,CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3,non-carcinogen
+48414501,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N.Cl.Cl.Cl.Cl,carcinogen
+48414502,COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl,non-carcinogen
+48414503,C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl,non-carcinogen
+48414504,C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl,carcinogen
+48414505,C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,non-carcinogen
+48414506,C(C(Cl)(Cl)Cl)Cl,carcinogen
+48414507,C(C(Cl)Cl)(Cl)Cl,carcinogen
+48414508,C(=C(Cl)Cl)(Cl)Cl,carcinogen
+48414509,COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl,carcinogen
+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-carcinogen
+48414511,CCN(CC)C(=S)SSC(=S)N(CC)CC,non-carcinogen
+48414512,C1(=C(C(=C(C(=C1F)F)F)N)F)N.Cl.Cl,carcinogen
+48414513,C(C(F)(F)F)F,non-carcinogen
+48414514,C(=C(F)F)(F)F,carcinogen
+48414516,CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O,non-carcinogen
+48414517,C1CCOC1,carcinogen
+48414519,C(O)[P+](CO)(CO)CO.[Cl-],non-carcinogen
+48414520,C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-],non-carcinogen
+48414521,CN(C)C(=S)SSC(=S)N(C)C,non-carcinogen
+48414522,CN(C)C(=S)SC(=S)N(C)C,non-carcinogen
+48414523,C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],carcinogen
+48414525,CN1C2=C(C(=O)N(C1=O)C)NC=N2,non-carcinogen
+48414526,C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,non-carcinogen
+48414528,C1CN1P(=S)(N2CC2)N3CC3,carcinogen
+48414529,CC(=S)N,carcinogen
+48414530,CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O,non-carcinogen
+48414531,C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl,non-carcinogen
+48414533,C1=CC(=CC=C1N)SC2=CC=C(C=C2)N,carcinogen
+48414535,C(=S)(N)NN,non-carcinogen
+48414536,C1=CNC(=S)NC1=O,carcinogen
+48414537,C(=S)(N)N,non-carcinogen
+48414538,CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O,non-carcinogen
+48414539,CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl,non-carcinogen
+48414540,[Cl-].[Cl-].[Sn+2],non-carcinogen
+48414541,O=[Ti]=O,non-carcinogen
+48414542,C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O.O=[Ti].[K+].[K+],non-carcinogen
+48414546,CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O,carcinogen
+48414547,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2,non-carcinogen
+48414548,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,non-carcinogen
+48414549,CC1=CC=CC=C1,non-carcinogen
+48414550,CC1=C(C=C(C=C1)N=C=O)N=C=O,carcinogen
+48414552,CC1=CC(=CC=C1)N.Cl,carcinogen
+48414553,CC1=CC=CC=C1N.Cl,carcinogen
+48414554,CC1=CC=C(C=C1)N.Cl,carcinogen
+48414555,CC1=CC=C(C=C1)NC(=O)N,carcinogen
+48414557,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,carcinogen
+48414561,C1=CC(=CC=C1N)OC2=CC(=C(C=C2)N)N,carcinogen
+48414562,C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N,carcinogen
+48414563,C(Br)(Br)Br,non-carcinogen
+48414564,CCCCOP(=O)(OCCCC)OCCCC,carcinogen
+48414566,C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl)[N+](=O)[O-],non-carcinogen
+48414568,C(=O)(C(Cl)(Cl)Cl)O,carcinogen
+48414569,C1=C(C=C(C(=C1Cl)N)Cl)Cl,carcinogen
+48414570,C(C(Cl)Cl)Cl,carcinogen
+48414571,CC(Cl)(Cl)Cl,non-carcinogen
+48414572,C(=C(Cl)Cl)Cl,carcinogen
+48414572,C(=C(Cl)Cl)Cl,carcinogen
+48414574,C(F)(Cl)(Cl)Cl,non-carcinogen
+48414575,C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl,carcinogen
+48414576,C1=C(C=C(C(=C1Cl)O)Cl)Cl,carcinogen
+48414577,CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl,non-carcinogen
+48414578,C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,non-carcinogen
+48414580,C(C(CCl)Cl)Cl,carcinogen
+48414581,CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C,non-carcinogen
+48414582,C(CO)N(CCO)CCO,carcinogen
+48414584,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC(=O)C(F)(F)F,carcinogen
+48414585,CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],carcinogen
+48414588,CC1=CC(=C(C=C1C)N)C,carcinogen
+48414589,CC1=CC(=C(C=C1C)N)C.Cl,carcinogen
+48414590,CC1=CC(=C(C(=C1)C)N)C.Cl,carcinogen
+48414593,COP(=O)(OC)OC,carcinogen
+48414594,CNC(=S)N(C)C,non-carcinogen
+48414595,CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-],carcinogen
+48414598,CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,non-carcinogen
+48414599,C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O,non-carcinogen
+48414600,CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl,non-carcinogen
+48414601,C(CCl)OP(=O)(OCCCl)OCCCl,carcinogen
+48414602,C(C(COCCl)OCCl)OCCl,carcinogen
+48414603,C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,carcinogen
+48414605,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,carcinogen
+48414608,CC1=C(N=C(C2=C1NC3=CC=CC=C32)C)N.CC(=O)O,carcinogen
+48414609,CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,carcinogen
+48414611,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogen
+48414614,COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O,non-carcinogen
+48414615,CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.CC(C(=O)O)O,non-carcinogen
+48414616,C1=CNC(=O)NC1=O,carcinogen
+48414618,C(=O)(N)N,non-carcinogen
+48414619,CCOC(=O)N,carcinogen
+48414620,[O-]S(=O)(=O)[O-].O=[V+2],non-carcinogen
+48414521,CN(C)C(=S)SSC(=S)N(C)C,non-carcinogen
+48414623,CC(=O)OC=C,carcinogen
+48414625,C=COC(=O)N,carcinogen
+48414626,C=CCl,carcinogen
+48414627,C=CF,carcinogen
+48414628,CC1=CC=CC(=C1)C=C,non-carcinogen
+48414629,C=CC1CCC=CC1,carcinogen
+48414630,C=C(Cl)Cl,carcinogen
+48414633,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+],non-carcinogen
+48414634,C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO,non-carcinogen
+48414635,CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl,non-carcinogen
+48414637,CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)C.Cl,non-carcinogen
+48414640,CC1=CC(=CC=C1)C,non-carcinogen
+48414641,CC1=CC(=C(C=C1)N)C.Cl,carcinogen
+48414642,CC1=CC(=C(C=C1)C)N.Cl,carcinogen
+48414643,CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1,carcinogen
+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-carcinogen
+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-carcinogen
+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-carcinogen
+48414647,C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O,carcinogen
+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-carcinogen
+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-carcinogen
+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-carcinogen
+48414651,C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO,non-carcinogen
+48414653,CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O,carcinogen
+48414655,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2],non-carcinogen
+48414656,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2],non-carcinogen
+48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],non-carcinogen
+48414658,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],non-carcinogen
+48414659,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Zr+4],non-carcinogen
diff --git a/data/Carcinogenicity-Mouse.json b/data/Carcinogenicity-Mouse.json
new file mode 100644 (file)
index 0000000..31263b1
--- /dev/null
@@ -0,0 +1 @@
+{"species":"Mouse","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/rest/pug/assay/aid/1199","qmrf":null,"warnings":["Ignoring CID 345512/ SMILES CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '345512', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3000603/ SMILES C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '3000603', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]}
diff --git a/data/Carcinogenicity-Rat.csv b/data/Carcinogenicity-Rat.csv
new file mode 100644 (file)
index 0000000..5bf782e
--- /dev/null
@@ -0,0 +1,1196 @@
+SID,SMILES,Carcinogenicity-Rat
+48413129,CC=O,carcinogen
+48413131,CC=NO,non-carcinogen
+48413132,CC(=O)N,carcinogen
+48413133,CC(=O)NC1=CC=C(C=C1)O,carcinogen
+48413134,CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2,non-carcinogen
+48413135,CC(=NNC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-])C,carcinogen
+48413136,CC#N,non-carcinogen
+48413137,CC(=NO)C,carcinogen
+48413138,CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2,carcinogen
+48413143,CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2,carcinogen
+48413144,CC(=O)NC1=CC=CC2=C1CC3=CC=CC=C32,non-carcinogen
+48413145,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2,carcinogen
+48413146,CC(=O)NC1=CC=CC2=C1C3=CC=CC=C3C2,non-carcinogen
+48413147,CC(=O)NC1=CC=C(C=C1)CC(=O)O,non-carcinogen
+48413148,CC(=O)NC(CS)C(=O)O,non-carcinogen
+48413150,C=CC=O,non-carcinogen
+48413151,CCOC(C=C)OCC,non-carcinogen
+48413152,C=CC=NO,non-carcinogen
+48413153,CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C,carcinogen
+48413154,C=CC(=O)N,carcinogen
+48413155,C=CC(=O)O,non-carcinogen
+48413156,C=CC#N,carcinogen
+48413157,CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N)C)C(C)C)C)C,non-carcinogen
+48413158,CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C,carcinogen
+48413159,C(CCC(=O)N)CC(=O)N,non-carcinogen
+48413160,C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N,carcinogen
+48413161,COC1=C2C3=C(C(CC3)O)C(=O)OC2=C4C5C=COC5OC4=C1,carcinogen
+48413162,COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1,carcinogen
+48413163,COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1,carcinogen
+48413165,C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl,non-carcinogen
+48413166,CC(C)(C=NOC(=O)NC)SC,non-carcinogen
+48413167,C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48413168,CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+],non-carcinogen
+48413169,CCCCCCCCCC[N+](C)(C)[O-],non-carcinogen
+48413170,C1(C(=O)NC(=O)N1)NC(=O)N,non-carcinogen
+48413171,C=CCO,non-carcinogen
+48413173,C=CCOCC1CO1,non-carcinogen
+48413174,C=CCN=C=S,carcinogen
+48413175,CC(C)CC(=O)OCC=C,carcinogen
+48413176,C=CCN(C(=O)N)N=O,carcinogen
+48413178,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+],non-carcinogen
+48413179,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N,carcinogen
+48413180,CCOC1=C(C=C(C=C1)NC(=O)C)N,non-carcinogen
+48413181,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31.Cl,carcinogen
+48413182,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31,carcinogen
+48413183,C1=C(N=C(S1)N=C(N)N)CSCCNC2=NSN=C2N,carcinogen
+48413184,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N,carcinogen
+48413185,C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(O2)N,carcinogen
+48413186,C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(S2)N,carcinogen
+48413187,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)N,carcinogen
+48413189,C1=CC(=C(C=C1[N+](=O)[O-])N)O,carcinogen
+48413190,C1=CC(=C(C=C1[N+](=O)[O-])O)N,carcinogen
+48413191,C1=CC(=C(C=C1N)[N+](=O)[O-])O,carcinogen
+48413193,C1=C(SC(=N1)N)[N+](=O)[O-],carcinogen
+48413194,C1=CC=C(C=C1)C2C(=O)N=C(O2)N.[OH-].[OH-].[Mg+2],non-carcinogen
+48413195,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N,carcinogen
+48413196,CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C,carcinogen
+48413197,C(CCC(=O)O)CCN,non-carcinogen
+48413199,C1=CC=C(C=C1)C2=CC=C(C=C2)N.Cl,carcinogen
+48413201,C1CCC(CC1)(CC(=O)O)CN,carcinogen
+48413202,C1=CC(=CC=C1N)N(CCO)CCO.OS(=O)(=O)O,non-carcinogen
+48413203,C1=NNC(=N1)N,carcinogen
+48413204,C(CCCCCN)CCCCC(=O)O,carcinogen
+48413206,C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+],non-carcinogen
+48413208,CCC1(C(=O)NC(=O)NC1=O)CCC(C)C,non-carcinogen
+48413209,CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O,non-carcinogen
+48413210,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O,non-carcinogen
+48413211,CCCCCN(C(=O)N)N=O,carcinogen
+48413214,CC=CC1=CC=C(C=C1)OC,non-carcinogen
+48413216,C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,non-carcinogen
+48413217,C1=CC=C(C=C1)N,non-carcinogen
+48413218,C1=CC=C(C=C1)N.Cl,carcinogen
+48413219,COC1=CC=CC=C1N.Cl,carcinogen
+48413220,COC1=CC=C(C=C1)N.Cl,non-carcinogen
+48413221,C1=CC=C(C(=C1)C(=O)O)N,non-carcinogen
+48413224,CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,carcinogen
+48413226,COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+],carcinogen
+48413227,C1=CC(=CC(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl,carcinogen
+48413228,C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2)Cl)Cl,carcinogen
+48413229,C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl,carcinogen
+48413230,C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413231,O[As](=O)(O)[O-].[Na+],non-carcinogen
+48413233,[O-][As]=O.[Na+],non-carcinogen
+48413234,C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+],non-carcinogen
+48413235,C(C(C1C(=C(C(=O)O1)O)O)O)O,non-carcinogen
+48413236,COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N,non-carcinogen
+48413237,CC(=O)OC1=CC=CC=C1C(=O)O,non-carcinogen
+48413239,COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F,non-carcinogen
+48413240,CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O.Cl,non-carcinogen
+48413241,CCNC1=NC(=NC(=N1)Cl)NC(C)C,carcinogen
+48413242,CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,non-carcinogen
+48413243,CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,carcinogen
+48413245,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,carcinogen
+48413246,C1=NN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,non-carcinogen
+48413247,C(C(C(=O)O)N)OC(=C[N+]#N)[O-],carcinogen
+48413248,CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],non-carcinogen
+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-carcinogen
+48413250,[N-]=[N+]=[N-].[Na+],non-carcinogen
+48413251,COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1,non-carcinogen
+48413252,C1=CC=C(C=C1)N=NC2=CC=CC=C2,carcinogen
+48413253,CN=[N+](C)[O-],carcinogen
+48413254,CCCN=[N+](CCC)[O-],carcinogen
+48413255,CC(C)N=[N+](C(C)C)[O-],carcinogen
+48413256,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],carcinogen
+48413257,CCC1(C(=O)NC(=NC1=O)[O-])CC.[Na+],carcinogen
+48413258,C1C(=O)NC(=O)NC1=O,non-carcinogen
+48413259,CC(=O)[O-].CC(=O)[O-].[Ba+2],non-carcinogen
+48413260,O.O.[Cl-].[Cl-].[Ba+2],non-carcinogen
+48413261,CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3,carcinogen
+48413262,C1=CC(=CC=C1C(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O,non-carcinogen
+48413263,C1=CC=C(C=C1)C=O,non-carcinogen
+48413264,C1=CC=CC=C1,carcinogen
+48413267,C1=CC(=CC=C1C2=CC=C(C=C2)N)N,carcinogen
+48413269,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,carcinogen
+48413270,C1=CC=C(C=C1)C(=O)[O-].[Na+],non-carcinogen
+48413271,C1=CC=C2C(=C1)C=CO2,carcinogen
+48413272,C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N,non-carcinogen
+48413273,C1=CC=C(C=C1)C(=O)O,non-carcinogen
+48413274,C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O,non-carcinogen
+48413277,C1=CC2=NNN=C2C=C1,non-carcinogen
+48413280,CC(=O)OCC1=CC=CC=C1,non-carcinogen
+48413281,C1=CC=C(C=C1)CO,non-carcinogen
+48413282,C1=CC=C(C=C1)CCl,non-carcinogen
+48413283,C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O,non-carcinogen
+48413284,C1=CC=C(C=C1)CN=C=S,non-carcinogen
+48413285,C1=CC=C(C=C1)CSC#N,non-carcinogen
+48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],carcinogen
+48413288,[Be+2].[O-]S(=O)(=O)[O-],non-carcinogen
+48413292,C1=CC=C(C=C1)C2=CC=CC=C2N.Cl,non-carcinogen
+48413293,C(C(CO)(CBr)CBr)O,carcinogen
+48413295,CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,non-carcinogen
+48413296,CC(CCl)OC(C)CCl,non-carcinogen
+48413302,C(OCCl)Cl,carcinogen
+48413303,C(C(CBr)Br)OP(=O)([O-])OCC(CBr)Br.C(C(CBr)Br)OP(=O)([O-])OCC(CBr)Br.[Mg+2],carcinogen
+48413304,C1=CC(=CC=C1OC2=C(C=C(C=N2)Cl)Cl)OC3=C(C=C(C=N3)Cl)Cl,non-carcinogen
+48413305,C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(S3)[N+](=O)[O-])N(CCO)CCO,carcinogen
+48413306,C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CS3)N(CCO)CCO,non-carcinogen
+48413308,CC(CNCC(C)O)O,non-carcinogen
+48413310,O=[Bi].Cl,non-carcinogen
+48413311,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,non-carcinogen
+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-carcinogen
+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+],carcinogen
+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+],carcinogen
+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+],carcinogen
+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],carcinogen
+48413317,C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N,carcinogen
+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-carcinogen
+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-carcinogen
+48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogen
+48413322,C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO,non-carcinogen
+48413325,[O-]Br(=O)=O.[K+],carcinogen
+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,carcinogen
+48413328,C(Cl)(Cl)Br,carcinogen
+48413329,CCBr,carcinogen
+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],carcinogen
+48413332,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C,carcinogen
+48413333,C=CC=C,carcinogen
+48413334,CCCCOCCO,non-carcinogen
+48413335,CC(C)(C)O,carcinogen
+48413337,CCCCCl,non-carcinogen
+48413341,CCCCN(CCCCO)N=O,carcinogen
+48413342,CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO,non-carcinogen
+48413343,CC1=CC(=C(C=C1)O)C(C)(C)C,non-carcinogen
+48413344,CCCCN(C(=N[N+](=O)[O-])N)N=O,non-carcinogen
+48413345,CCCCN(C(=O)N)N=O,carcinogen
+48413346,CC(C)(C)C1=C(C=CC(=C1)OC)O,carcinogen
+48413347,CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,non-carcinogen
+48413352,CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,non-carcinogen
+48413353,CC(C)(C)C1=CC=C(C=C1)O,non-carcinogen
+48413354,CCCCNC(=O)N,non-carcinogen
+48413355,CC1CC(=O)O1,carcinogen
+48413356,C1CC(=O)OC1,non-carcinogen
+48413357,CC(=O)[O-].CC(=O)[O-].[Cd+2],non-carcinogen
+48413358,[Cl-].[Cl-].[Cd+2],carcinogen
+48413359,O.[Cl-].[Cl-].[Cd+2],non-carcinogen
+48413361,[O-]S(=O)(=O)[O-].[Cd+2],carcinogen
+48413362,O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2],non-carcinogen
+48413363,C1=CC(=C(C=C1C=CC(=O)O)O)O,carcinogen
+48413364,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,non-carcinogen
+48413366,CC(=O)[O-].CC(=O)[O-].[Ca+2],non-carcinogen
+48413367,[Cl-].[Cl-].[Ca+2],non-carcinogen
+48413368,CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2],non-carcinogen
+48413369,CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-].[Ca+2],carcinogen
+48413370,CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.CS(=O)(=O)O,non-carcinogen
+48413371,CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6,non-carcinogen
+48413372,C1CCC(=O)NCC1,non-carcinogen
+48413374,C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl,carcinogen
+48413375,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,carcinogen
+48413378,C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O,non-carcinogen
+48413379,CNC(=O)OC1=CC=CC2=CC=CC=C21,carcinogen
+48413382,C(Cl)(Cl)(Cl)Cl,carcinogen
+48413383,C(C(=O)O)N(C(=O)N)N=O,carcinogen
+48413384,CCC(CC)(C(=O)NC(=O)N)Br,non-carcinogen
+48413385,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C,non-carcinogen
+48413390,C1=CC=C(C(=C1)O)O,carcinogen
+48413391,CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F,non-carcinogen
+48413392,CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C,non-carcinogen
+48413393,CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl,non-carcinogen
+48413395,C(C(Cl)(Cl)Cl)(O)O,non-carcinogen
+48413396,C1=C(C=C(C(=C1N)Cl)C(=O)O)Cl,non-carcinogen
+48413397,C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,carcinogen
+48413399,C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-],non-carcinogen
+48413401,C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48413402,C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O,carcinogen
+48413403,CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413404,CCCC(CCC(CCC(CCC(CCC(CCC(CCC(C)Cl)Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48413407,ClCl,non-carcinogen
+48413409,C1=CC(=CC=C1N)OC2=CC=C(C=C2)Cl,carcinogen
+48413410,C1(C(=C(C(=O)O1)Cl)C(Cl)Cl)O,carcinogen
+48413411,CC1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O)C,carcinogen
+48413412,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl,non-carcinogen
+48413414,CC(=C)CCl,carcinogen
+48413415,C1=CC=C(C(=C1)[N+](=O)[O-])Cl,non-carcinogen
+48413416,C1=CC(=CC=C1[N+](=O)[O-])Cl,non-carcinogen
+48413417,C1=CC(=C(C=C1N)N)Cl,carcinogen
+48413418,C1=CC(=C(C=C1Cl)N)N,carcinogen
+48413419,C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O,non-carcinogen
+48413420,CC(CCl)O,non-carcinogen
+48413421,CC1=C(C=C(C=C1)N)Cl,non-carcinogen
+48413422,CC1=C(C=C(C=C1)Cl)N,non-carcinogen
+48413423,CC1=C(C=CC(=C1)Cl)N.Cl,non-carcinogen
+48413424,C(C(F)(F)F)Cl,carcinogen
+48413425,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C,carcinogen
+48413426,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)NCCO)Cl)C,carcinogen
+48413428,C1=CC=C(C=C1)C(=O)CCl,non-carcinogen
+48413429,CC(=O)NC1=CC=C(C=C1)C(=O)CCl,non-carcinogen
+48413430,C1=CC(=CC=C1N)Cl,non-carcinogen
+48413431,C1=CC(=CC=C1N)Cl.Cl,carcinogen
+48413432,C1=CC=C(C(=C1)C=C(C#N)C#N)Cl,non-carcinogen
+48413433,C1=CC=C(C=C1)Cl,carcinogen
+48413434,CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O,non-carcinogen
+48413435,C(Cl)(Br)Br,non-carcinogen
+48413436,C(F)(F)Cl,non-carcinogen
+48413437,CCCl,non-carcinogen
+48413438,C[N+](C)(C)CCCl.[Cl-],non-carcinogen
+48413439,CC(CNC(=O)N(C(C)Cl)N=O)O,carcinogen
+48413440,C(F)Cl,carcinogen
+48413441,C(Cl)(Cl)Cl,carcinogen
+48413442,COCCl,carcinogen
+48413443,C1=CC=NC(=C1)CCl.Cl,non-carcinogen
+48413444,C1=CC(=CN=C1)CCl.Cl,carcinogen
+48413446,CN(C)C(=O)NC1=CC=C(C=C1)Cl,carcinogen
+48413447,CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C,non-carcinogen
+48413448,C#CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OC(=O)N,carcinogen
+48413449,C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl,non-carcinogen
+48413451,C=CC(=C)Cl,carcinogen
+48413451,C=CC(=C)Cl,carcinogen
+48413455,C(C(F)(F)F)(F)Cl,non-carcinogen
+48413456,C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl,carcinogen
+48413457,C(CCl)N(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogen
+48413458,C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O,non-carcinogen
+48413459,CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl,non-carcinogen
+48413462,C[N+](C)(C)CCO.[Cl-],non-carcinogen
+48413463,O=[Cr]O[Cr]=O,non-carcinogen
+48413464,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3],non-carcinogen
+48413465,C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O,carcinogen
+48413466,CC1=C(N=CN1)CSCCNC(=NC)NC#N,non-carcinogen
+48413467,C1=CC=C(C=C1)C=CC=O,non-carcinogen
+48413468,C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N,carcinogen
+48413469,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl,carcinogen
+48413470,CC(=CCCC(=CC=O)C)C,non-carcinogen
+48413471,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,non-carcinogen
+48413472,CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C,carcinogen
+48413473,CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C,carcinogen
+48413474,CC(C)(C(=O)O)OCC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,non-carcinogen
+48413475,CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,carcinogen
+48413477,C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N,non-carcinogen
+48413478,C1=CC(=CC(=C1)Cl)C2=CC(=CC=C2)Cl,carcinogen
+48413479,O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Co+2],carcinogen
+48413480,CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O,non-carcinogen
+48413481,CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC,non-carcinogen
+48413482,CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O,non-carcinogen
+48413486,CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C,non-carcinogen
+48413487,C1=CC=C2C(=C1)C=CC(=O)O2,carcinogen
+48413488,CC1=C(C=CC(=C1)OC)N,carcinogen
+48413489,CC1=CC(=C(C=C1)OC)N,carcinogen
+48413490,CC=CC=O,carcinogen
+48413491,C1=CC=C(C=C1)N(N=O)[O-].[NH4+],carcinogen
+48413493,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,carcinogen
+48413494,C(#N)N=C(N)N,non-carcinogen
+48413495,C1CCC(CC1)NS(=O)(=O)[O-].[Na+],non-carcinogen
+48413497,C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N,non-carcinogen
+48413498,C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O,non-carcinogen
+48413499,C1CCC(=O)CC1,non-carcinogen
+48413501,C1CCC(CC1)N.Cl,non-carcinogen
+48413502,C1CCC(CC1)N.OS(=O)(=O)O,non-carcinogen
+48413503,C1CCC(=NO)C1,carcinogen
+48413504,COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OC3CCCC3,carcinogen
+48413505,C1CNP(=O)(OC1)N(CCCl)CCCl,carcinogen
+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-carcinogen
+48413508,C(C(C(=O)O)N)S.Cl,non-carcinogen
+48413509,COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+],carcinogen
+48413510,CN(C)NN=C1C(=NC=N1)C(=O)N,carcinogen
+48413511,CN(C)NC(=O)CCC(=O)O,carcinogen
+48413512,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,carcinogen
+48413514,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,non-carcinogen
+48413515,C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl,non-carcinogen
+48413516,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,carcinogen
+48413517,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,carcinogen
+48413517,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,carcinogen
+48413519,CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)COC(=O)C,carcinogen
+48413520,CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C,carcinogen
+48413521,CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C,carcinogen
+48413523,CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,non-carcinogen
+48413525,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,non-carcinogen
+48413526,CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C,non-carcinogen
+48413531,CC(=O)N(C1=CC=CC2=C1CC3=CC=CC=C32)C(=O)C,carcinogen
+48413534,C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C,non-carcinogen
+48413537,C=CCN(CC=C)N=O,carcinogen
+48413538,C1=C(OC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)N)N,carcinogen
+48413539,C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogen
+48413540,COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O,carcinogen
+48413543,C1=CC(=C(C=C1N)N)O.Cl.Cl,non-carcinogen
+48413544,CC1=C(C=C(C=C1)N)N,carcinogen
+48413545,CC1=C(C=C(C=C1)N)N.Cl.Cl,carcinogen
+48413546,CC1=C(C=CC=C1N)N.Cl.Cl,non-carcinogen
+48413547,CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O,non-carcinogen
+48413548,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,non-carcinogen
+48413549,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,non-carcinogen
+48413550,C1=CC(=C(C=C1CCN)[N+]#N)[O-].Cl,carcinogen
+48413552,C1=CC=C2C(=C1)OC3=CC=CC=C3O2,non-carcinogen
+48413553,C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)N,carcinogen
+48413554,CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C.Cl,non-carcinogen
+48413555,C(C(CBr)Br)Cl,carcinogen
+48413556,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogen
+48413557,C(CBr)Br,carcinogen
+48413558,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogen
+48413559,C1=CC2=C(C=C(C=C2N=C1)Br)Br,non-carcinogen
+48413560,CCCCNC(=O)N(CCCC)N=O,carcinogen
+48413561,CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C,non-carcinogen
+48413564,CC(F)(Cl)Cl,carcinogen
+48413569,C1=C(C=C(C(=C1Cl)N)Cl)N,non-carcinogen
+48413570,C(C(=O)O)(Cl)Cl,carcinogen
+48413571,C(#CCl)Cl,carcinogen
+48413572,C1=CC=C(C(=C1)Cl)Cl,non-carcinogen
+48413573,C1=CC(=CC=C1Cl)Cl,carcinogen
+48413574,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N,carcinogen
+48413576,C(C=CCCl)Cl,carcinogen
+48413578,C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl,non-carcinogen
+48413579,C(F)(F)(Cl)Cl,non-carcinogen
+48413580,C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl,non-carcinogen
+48413581,CC(Cl)Cl,non-carcinogen
+48413582,C(CCl)Cl,carcinogen
+48413583,C1=CC(=C(C=C1Cl)Cl)O,non-carcinogen
+48413586,C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,non-carcinogen
+48413592,CC(CCl)Cl,non-carcinogen
+48413593,COP(=O)(OC)OC=C(Cl)Cl,carcinogen
+48413594,[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[Na+].[Na+],carcinogen
+48413595,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl,non-carcinogen
+48413596,C1CCC(CC1)NC(=S)NC2CCCCC2,non-carcinogen
+48413597,C1C2C3CC4C(C3C1C5C2O5)O4,non-carcinogen
+48413598,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48413599,C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6,non-carcinogen
+48413600,C1C(O1)C2CO2,non-carcinogen
+48413602,CCN(CC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-],carcinogen
+48413603,CCN(CC)C(=O)C1=CC(=CC=C1)C,non-carcinogen
+48413604,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,non-carcinogen
+48413605,CCN(CC)C(=O)C,carcinogen
+48413606,CCC(CC)C(=O)NC(=O)N,non-carcinogen
+48413607,CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl,non-carcinogen
+48413608,C(COCCO)O,carcinogen
+48413609,CCN(CC)C=O,non-carcinogen
+48413610,CCOC(=O)C=CC(=O)OCC,non-carcinogen
+48413611,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,carcinogen
+48413612,CCNC(=S)NCC,carcinogen
+48413613,C(CC(C(F)F)(C(=O)O)N)CN,non-carcinogen
+48413616,C1C(O1)COC2=CC(=CC=C2)OCC3CO3,carcinogen
+48413617,C1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N,non-carcinogen
+48413618,C1=CC=C2C(=C1)C(=O)NC(N2)C3=CC=C(S3)[N+](=O)[O-],carcinogen
+48413619,C1C=CCON1N=O,carcinogen
+48413620,C1CC(=O)OC2=CC=CC=C21,carcinogen
+48413621,CCCC1=CC2=C(C=C1)OCO2,carcinogen
+48413623,CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C,non-carcinogen
+48413624,CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C,carcinogen
+48413625,CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl,non-carcinogen
+48413626,CC1(C(=O)NC(=O)O1)C,non-carcinogen
+48413627,CNC(=O)CSP(=S)(OC)OC,non-carcinogen
+48413628,CC1CC(OC(O1)C)OC(=O)C,carcinogen
+48413628,CC1CC(OC(O1)C)OC(=O)C,carcinogen
+48413630,COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N,carcinogen
+48413631,COC1=CC(=C(C=C1)N)OC.Cl,non-carcinogen
+48413632,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,carcinogen
+48413633,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.Cl.Cl,carcinogen
+48413634,COC1=CC(=C2C3=C(CCC3)C(=O)OC2=C1)OC,non-carcinogen
+48413635,COC1=CC(=C2C(=C1)OC(=O)C3=C2C(=O)CC3)OC,non-carcinogen
+48413636,COC1=CC(=C2C3=C(C(=O)CC3)C(=O)OC2=C1)OC,non-carcinogen
+48413637,COC1=C(C2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC)OC,carcinogen
+48413638,CC(=O)NCCSP(=S)(OC)OC,non-carcinogen
+48413639,CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2,carcinogen
+48413640,CN(C(=O)C1=CC=CC=C1C(=O)N(C)N=O)N=O,non-carcinogen
+48413641,CO[P+](=O)OC,carcinogen
+48413642,COP(=O)(C)OC,carcinogen
+48413643,COP(=O)(N1CCOCC1)OC,carcinogen
+48413644,CC1=CC(=NC(=N1)C2=CC=C(O2)[N+](=O)[O-])C,carcinogen
+48413645,CC1=NC=C(N1C)[N+](=O)[O-],carcinogen
+48413646,COC(=O)C1=CC=C(C=C1)C(=O)OC,non-carcinogen
+48413647,CC(=O)N(C)C,non-carcinogen
+48413648,CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl,carcinogen
+48413649,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl,non-carcinogen
+48413650,CN(C)CNC1=NN=C(O1)C=CC2=CC=C(O2)[N+](=O)[O-],carcinogen
+48413654,CC[NH2+]C(=O)N(CCN(C)C)N=O.N(=O)[O-],carcinogen
+48413655,CC1=C(C(=CC=C1)C)N,non-carcinogen
+48413656,CN(C)C1=CC=CC=C1,carcinogen
+48413657,C[As](=O)(C)O,carcinogen
+48413658,CC1(C(=O)NC(=O)NC1=O)C,non-carcinogen
+48413660,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N.Cl.Cl,carcinogen
+48413663,CCCCCCCCCCCC[N+](C)(C)[O-],non-carcinogen
+48413664,CN(C)C=O,non-carcinogen
+48413665,CN(C)N,non-carcinogen
+48413667,CN(C)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-],carcinogen
+48413668,CN(C)[N+](=O)[O-],carcinogen
+48413669,CNC(=S)NC,non-carcinogen
+48413670,CC(=CCl)C,carcinogen
+48413671,CC(C)(C)C1=CC(=CC(=C1OS(=O)(=O)C)[N+](=O)[O-])[N+](=O)[O-],non-carcinogen
+48413675,CN1C=NC(=C1C(=O)N(C)N=O)N(C)N=O,carcinogen
+48413676,C1CN(CCN(C1)N=O)N=O,carcinogen
+48413677,C1N2CN(CN1CN(C2)N=O)N=O,non-carcinogen
+48413679,CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-],carcinogen
+48413680,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],non-carcinogen
+48413680,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],non-carcinogen
+48413680,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],non-carcinogen
+48413680,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],non-carcinogen
+48413684,C1COCCO1,carcinogen
+48413685,CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC,non-carcinogen
+48413687,CCCCCN(CCCCC)N=O,carcinogen
+48413688,CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl,non-carcinogen
+48413689,C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3,non-carcinogen
+48413692,C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3,non-carcinogen
+48413693,CCCN(CCC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-],non-carcinogen
+48413694,CCC(O)OC(CC)O,non-carcinogen
+48413695,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+],non-carcinogen
+48413696,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+],non-carcinogen
+48413697,C(=S)(N)NNC(=S)N,non-carcinogen
+48413698,C(=S)(C(=S)N)N,non-carcinogen
+48413699,CCCCCCCCCCCCC(=O)COC1=C(C(=O)OC1C(CO)O)O,non-carcinogen
+48413701,C1=CC(=C(C=C1CC(C(=O)O)N)O)O,non-carcinogen
+48413702,C1=CC(=C(C=C1CCN)O)O.Cl,non-carcinogen
+48413703,C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F,non-carcinogen
+48413704,CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O,carcinogen
+48413708,C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+],non-carcinogen
+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-carcinogen
+48413710,C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O,non-carcinogen
+48413713,CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O,non-carcinogen
+48413715,C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48413716,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48413720,CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O,non-carcinogen
+48413721,C1C(O1)CCl,carcinogen
+48413724,CCC1CO1,carcinogen
+48413725,C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+],non-carcinogen
+48413726,CCCCCCCCCCCCCCCCCC(=O)[O-].CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O,non-carcinogen
+48413727,C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4,non-carcinogen
+48413729,CC12CCC3C(C1CCC2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl,non-carcinogen
+48413731,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O,carcinogen
+48413732,CCC1=NC=CC(=C1)C(=S)N,non-carcinogen
+48413733,CCSCCC(C(=O)O)N,carcinogen
+48413734,CCSCCC(C(=O)O)N,carcinogen
+48413735,CCOC1=CC=C(C=C1)NC(=O)N,carcinogen
+48413737,CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,non-carcinogen
+48413738,CCOC(=O)C=C,carcinogen
+48413739,CCO,carcinogen
+48413740,CCN=[N+](CC)[O-],carcinogen
+48413741,CC[N+](=NC)[O-],carcinogen
+48413743,CCSCC(C(=O)O)N,non-carcinogen
+48413744,CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl,non-carcinogen
+48413746,CCOC(=O)C1C(O1)(C)C2=CC=CC=C2,non-carcinogen
+48413748,CCN(C(=O)N)N=O,carcinogen
+48413749,CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,non-carcinogen
+48413750,CCOC1=C(C(=O)OC1C(CO)O)O,non-carcinogen
+48413751,CCC1=CC=CC=C1,carcinogen
+48413755,C1CO1,carcinogen
+48413756,C1CNC(=S)N1,carcinogen
+48413759,C1CC2C(O2)CC1C3CO3,non-carcinogen
+48413760,CCCCC(CC)CO,non-carcinogen
+48413761,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,non-carcinogen
+48413762,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,carcinogen
+48413764,CCN(C(=O)NCCO)N=O,carcinogen
+48413765,CCN(C(=O)NCC(=O)C)N=O,carcinogen
+48413766,CCN(C#N)N=O,carcinogen
+48413767,CCC(C1=CC=CC=C1)C(=O)NC(=O)N,non-carcinogen
+48413769,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogen
+48413770,CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O,non-carcinogen
+48413772,COC1=C(C=CC(=C1)CC=C)O,non-carcinogen
+48413773,C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl,non-carcinogen
+48413774,CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+],non-carcinogen
+48413775,CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC,non-carcinogen
+48413776,CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,non-carcinogen
+48413777,[Cl-].[Cl-].[Cl-].[Fe+3],non-carcinogen
+48413781,CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,non-carcinogen
+48413782,C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O,carcinogen
+48413783,CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,non-carcinogen
+48413784,C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)C(F)(F)F,carcinogen
+48413785,[F-].[Na+],non-carcinogen
+48413787,CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)F,carcinogen
+48413788,C(CF)N(C(=O)N)N=O,carcinogen
+48413789,C1=C(C(=O)NC(=O)N1)F,non-carcinogen
+48413790,CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl,non-carcinogen
+48413791,CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F,carcinogen
+48413792,C=O,carcinogen
+48413793,C1=COC(=C1)C2=CSC(=N2)NNC=O,non-carcinogen
+48413794,CC1=CSC(=N1)NNC=O,carcinogen
+48413795,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NNC=O,carcinogen
+48413796,C(=O)NNC(=S)N,non-carcinogen
+48413798,CCOP(=O)=O.CCOP(=O)=O.CCOP(=O)=O.[Al+3],carcinogen
+48413799,CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O,carcinogen
+48413800,C1=COC(=C1)C=NNC(=O)N,non-carcinogen
+48413801,C1=COC=C1,carcinogen
+48413802,C1=COC(=C1)C=O,carcinogen
+48413803,C1=COC(=C1)CO,carcinogen
+48413804,C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl,non-carcinogen
+48413805,CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO,non-carcinogen
+48413806,C1=C(C=C(C(=C1O)O)O)C(=O)O,non-carcinogen
+48413807,CC(C)(CCCCCCC(C)(C)CO)CO,non-carcinogen
+48413808,CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O,carcinogen
+48413810,CC(=CCCC(=CCOC(=O)C)C)C,non-carcinogen
+48413813,CC1=CC=CN2C1=NC3=C2N=C(C=C3)N,carcinogen
+48413814,C1=CC2=NC3=C(N2C=C1)N=C(C=C3)N,carcinogen
+48413818,C(CC=O)CC=O,non-carcinogen
+48413819,C(C(CO)O)O,non-carcinogen
+48413819,C(C(CO)O)O,non-carcinogen
+48413821,C(C(CCl)O)O,non-carcinogen
+48413822,C1C(O1)C=O,non-carcinogen
+48413823,C1C(O1)CO,carcinogen
+48413824,C(C(=O)O)N,carcinogen
+48413826,CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C,non-carcinogen
+48413828,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=C5.[Na+],carcinogen
+48413829,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=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+],carcinogen
+48413830,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=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogen
+48413834,C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl,carcinogen
+48413835,C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O,carcinogen
+48413836,C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48413837,C1CCCNCCC1,non-carcinogen
+48413838,CCCCCCCN,non-carcinogen
+48413839,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413840,C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl,carcinogen
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413845,C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl,non-carcinogen
+48413846,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,carcinogen
+48413847,C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl,non-carcinogen
+48413848,CC=CC=CC=O,carcinogen
+48413850,C1N2CN3CN1CN(C2)C3,non-carcinogen
+48413851,C(N(CO)C1=NC(=NC(=N1)N(CO)CO)N(CO)CO)O,carcinogen
+48413852,CN(C)P(=O)(N(C)C)N(C)C,carcinogen
+48413854,CCCCCC(=O)N,non-carcinogen
+48413855,CCCCCC,non-carcinogen
+48413856,CCCCCCOC1=C(C(=C(C(=C1)C)O)C)C,non-carcinogen
+48413857,CCCCCCN(C(=O)N)N=O,carcinogen
+48413858,CCCCCCC1=C(C=C(C=C1)O)O,non-carcinogen
+48413859,C1=C(NC=N1)CC(C(=O)O)N.Cl,non-carcinogen
+48413861,NN,carcinogen
+48413862,NN.OS(=O)(=O)O,carcinogen
+48413863,C1=CC(=CC=C1C2=CSC(=N2)NN)N,carcinogen
+48413864,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NN,carcinogen
+48413865,C1=CC(=CC=C1C2=CSC(=N2)NN)[N+](=O)[O-],carcinogen
+48413866,C1=CC=C(C=C1)C2=CSC(=N2)NN,non-carcinogen
+48413869,C1=CC=C(C=C1)NNC2=CC=CC=C2,carcinogen
+48413870,Cl,non-carcinogen
+48413871,C(C(F)(F)F)(Cl)Cl,carcinogen
+48413872,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,non-carcinogen
+48413873,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O,non-carcinogen
+48413875,C1=CC(=CC=C1O)O,carcinogen
+48413877,CC(=O)NC1=C(C=C(C=C1)C2=CC=CC=C2)O,non-carcinogen
+48413878,CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O,carcinogen
+48413879,C1=CC=C(C=C1)C2=CC(=C(C=C2)N)O,non-carcinogen
+48413881,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O,carcinogen
+48413883,C1CN(C(=O)N1CCO)N=CC2=CC=C(O2)[N+](=O)[O-],carcinogen
+48413884,CCNC(=O)N(CCO)N=O,carcinogen
+48413885,C(CO)N(C(=O)N)N=O,carcinogen
+48413886,C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(S3)[N+](=O)[O-])NCCO,carcinogen
+48413888,C(CN(C(=O)N)N=O)CO,carcinogen
+48413889,C1=CC2=C(C(=C1)O)N=CC=C2,non-carcinogen
+48413890,C=CC(C1=CC2=C(C=C1)OCO2)O,carcinogen
+48413891,CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,non-carcinogen
+48413892,CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,carcinogen
+48413893,C1=CN(N=C1NC(=NCC(F)(F)F)N)CCCCC(=O)N,carcinogen
+48413894,CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl,non-carcinogen
+48413895,C(C(=O)O)NCC(=O)[O-].[Na+],non-carcinogen
+48413898,CC1(C2=C(C=CC(=C2)C3=NNC(=O)CC3)NC1=O)C,carcinogen
+48413899,CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O,carcinogen
+48413900,CC(C1OCC(O1)CO)I,carcinogen
+48413901,C(C(=O)N)I,non-carcinogen
+48413902,C(I)(I)I,non-carcinogen
+48413903,CCN(CC)CCCNC(=O)CN1C(=C(C=N1)C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O,non-carcinogen
+48413904,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N,carcinogen
+48413905,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N.Cl,carcinogen
+48413906,C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl.C(=CC(=O)O)C(=O)O,non-carcinogen
+48413907,CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C,carcinogen
+48413908,CC(=C)C,carcinogen
+48413910,CC(C)CON=O,carcinogen
+48413911,CC(C)CN(C(=N[N+](=O)[O-])N)N=O,non-carcinogen
+48413912,CC(C)C=O,non-carcinogen
+48413915,COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3,carcinogen
+48413916,C1=CN=CC=C1C(=O)NN,carcinogen
+48413920,CC1=CC(=O)CC(C1)(C)C,carcinogen
+48413921,C1CN(P(=O)(OC1)NCCCl)CCCl,carcinogen
+48413922,CC(=C)C=C,carcinogen
+48413923,CC(C)O,non-carcinogen
+48413925,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,non-carcinogen
+48413929,CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C,non-carcinogen
+48413930,CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,non-carcinogen
+48413931,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,non-carcinogen
+48413932,C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl,non-carcinogen
+48413933,C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413934,CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O,non-carcinogen
+48413936,CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O,carcinogen
+48413937,CC(=O)[O-].CC(=O)[O-].[Pb+2],carcinogen
+48413938,CC(=O)O[Pb]OC(=O)C.O.O.O.O.[Pb].[Pb],carcinogen
+48413939,CN(C)C(=S)S[Pb]SC(=S)N(C)C,non-carcinogen
+48413941,CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl,non-carcinogen
+48413942,CC1=CCC(CC1)C(=C)C,carcinogen
+48413943,CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,non-carcinogen
+48413945,CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.Cl,non-carcinogen
+48413946,C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O,non-carcinogen
+48413947,CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3,non-carcinogen
+48413948,CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,non-carcinogen
+48413949,CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3,carcinogen
+48413950,CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C.Cl.Cl.Cl,carcinogen
+48413954,CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC,non-carcinogen
+48413955,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,non-carcinogen
+48413956,C1=CC(=O)NNC1=O,non-carcinogen
+48413957,C(=C[O-])C=O.[Na+],carcinogen
+48413958,C(CNC(=S)[S-])NC(=S)[S-].[Mn+2],carcinogen
+48413959,O.[O-]S(=O)(=O)[O-].[Mn+2],non-carcinogen
+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-carcinogen
+48413961,C(C(C(C(C(CO)O)O)O)O)O,non-carcinogen
+48413962,C(CCl)NCC(C(C(C(CNCCCl)O)O)O)O,non-carcinogen
+48413963,CC1=C(N=C2C(=C1)C3=CC=CC=C3N2)[NH3+].CC(=O)[O-],carcinogen
+48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,carcinogen
+48413966,C1(=NC(=NC(=N1)N)N)N,carcinogen
+48413967,CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,non-carcinogen
+48413968,C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl,carcinogen
+48413969,CC1CCC(C(C1)O)C(C)C,non-carcinogen
+48413970,CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)OC)(C3=CC=CC=C3)O,non-carcinogen
+48413971,C1=CC=C2C(=C1)NC(=S)S2,carcinogen
+48413973,C(CS(=O)(=O)[O-])S.[Na+],non-carcinogen
+48413974,C1=NC2=C(N1)C(=S)N=CN2,non-carcinogen
+48413975,[Cl-].[Cl-].[Hg+2],carcinogen
+48413977,C[Hg]Cl,non-carcinogen
+48413979,CC1CN1P(=O)(N2CC2C)N3CC3C,carcinogen
+48413980,CC(=C)C#N,non-carcinogen
+48413981,CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2,non-carcinogen
+48413982,CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2,non-carcinogen
+48413983,CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2.Cl,carcinogen
+48413985,CN1C=CNC1=S,carcinogen
+48413986,CSCCC(C(=O)O)N,non-carcinogen
+48413987,CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,non-carcinogen
+48413990,COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)N,carcinogen
+48413991,COC1=CC=CC(=C1O)O,carcinogen
+48413992,COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl,non-carcinogen
+48413993,COC1=CC=C(C=C1)O,carcinogen
+48413995,COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,carcinogen
+48413996,CCN=[N+](C)[O-],carcinogen
+48413997,CBr,non-carcinogen
+48413998,CC(C)(C)OC,carcinogen
+48413999,COC(=O)N,carcinogen
+48414000,COC(=O)NN,non-carcinogen
+48414001,CC1=C(C=CC(=C1)Cl)OCC(=O)O,non-carcinogen
+48414002,CC(C)(C(=O)OC)OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,carcinogen
+48414004,CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C,carcinogen
+48414005,CN(C1=CC=C(C=C1)N=O)N=O,carcinogen
+48414008,CCCCCC(C=CC=CCCCCCCCC(=O)OC)OO,non-carcinogen
+48414009,CCCCCC=CCC=CCCCCCCCC(=O)OC,non-carcinogen
+48414010,CC(=C)C(=O)OC,non-carcinogen
+48414012,CN(C(=N[N+](=O)[O-])N)N=O,carcinogen
+48414013,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-],carcinogen
+48414014,CC1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414015,CN(C1=CC=C(C=C1)C=CC2=CC=NC3=CC=CC=C23)N=O,carcinogen
+48414016,CN(C(=O)C1=CC=CC=C1)N=O,carcinogen
+48414017,CN(C(=O)NCCCC(C(=O)O)N)N=O,carcinogen
+48414018,CC1CCCCN1N=O,carcinogen
+48414019,CC1CCCCN1N=O,carcinogen
+48414021,COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogen
+48414022,CN1CCCC1=O,non-carcinogen
+48414025,CC(C1=CC=CC=C1)O,carcinogen
+48414027,CC1=CC(=C(C=C1)O)O,carcinogen
+48414028,CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1,carcinogen
+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-carcinogen
+48414030,CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C.Cl,non-carcinogen
+48414031,C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N,carcinogen
+48414032,C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl,non-carcinogen
+48414033,CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,carcinogen
+48414034,C(Cl)Cl,carcinogen
+48414035,CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C,carcinogen
+48414036,CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O,non-carcinogen
+48414037,C1=CC(=CC=C1CC2=CC=C(C=C2)N)N.Cl.Cl,carcinogen
+48414038,CCC(=NO)C,carcinogen
+48414039,COC1=C(C=C(C=C1)CC=C)OC,carcinogen
+48414040,CN=C(N)N,non-carcinogen
+48414041,CN1C=NC2=C1C(=O)N=C(N2)N,non-carcinogen
+48414044,CC1=C(C=CC(=C1)O)O,non-carcinogen
+48414045,CC1=NC=CN1,carcinogen
+48414048,CN[N+](=O)[O-],carcinogen
+48414049,CN(CCCC(C1=CN=CC=C1)O)N=O,carcinogen
+48414050,CN(CCCC(=O)C1=CN=CC=C1)N=O,carcinogen
+48414053,CN(C#N)N=O,carcinogen
+48414054,C=CC(=O)NCO,non-carcinogen
+48414055,COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl,non-carcinogen
+48414056,CC1=CC2=C(C=C1)N=CC=C2,non-carcinogen
+48414057,CC1=CC=CC2=C1N=CC=C2,non-carcinogen
+48414060,CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C,non-carcinogen
+48414061,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],non-carcinogen
+48414062,CC1=NC=C(N1CCO)[N+](=O)[O-],carcinogen
+48414063,CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,non-carcinogen
+48414064,CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C,carcinogen
+48414065,C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48414066,C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48414067,CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O,non-carcinogen
+48414068,CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N,carcinogen
+48414069,O=[Mo](=O)=O,non-carcinogen
+48414071,C(C(=O)O)Cl,non-carcinogen
+48414072,CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O,carcinogen
+48414073,C[As](=O)(O)O,non-carcinogen
+48414074,CNC(=O)C1=C(N=CN1C)N(C)N=O,carcinogen
+48414075,C(C(C(=O)[O-])N)C(=O)O.[Na+],non-carcinogen
+48414077,C(CC(=O)O)C(C(=O)[O-])N.[Na+],non-carcinogen
+48414078,C(CC(=O)[O-])C(=O)O.[Na+],non-carcinogen
+48414079,C1COCCN1C2=NC(=NC3=CC=CC=C32)C4=CC=C(S4)[N+](=O)[O-],carcinogen
+48414080,C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-].Cl,carcinogen
+48414081,CS(=O)(=O)OCCCCOS(=O)(=O)C,non-carcinogen
+48414082,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23,carcinogen
+48414083,CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O,carcinogen
+48414084,C1=CC=C2C=CC=CC2=C1,carcinogen
+48414087,C1=CC2=C(C=CC=C2N)C(=C1)N,carcinogen
+48414088,C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl,non-carcinogen
+48414092,C1=CC=C2C=C(C=CC2=C1)N,carcinogen
+48414094,CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O,non-carcinogen
+48414096,[Ni],non-carcinogen
+48414099,O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2],non-carcinogen
+48414101,CN1CCCC1C2=CN=CC=C2,non-carcinogen
+48414107,CCNC(=O)NC1=NC=C(S1)[N+](=O)[O-],carcinogen
+48414108,[N+](=O)([O-])[O-].[Na+],non-carcinogen
+48414110,C(C(=O)O)N(CC(=O)O)CC(=O)O,carcinogen
+48414111,C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+],carcinogen
+48414112,N(=O)[O-].[Na+],carcinogen
+48414113,CCOC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-],non-carcinogen
+48414114,COC1=C(C=C(C=C1)[N+](=O)[O-])N,carcinogen
+48414115,C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N,carcinogen
+48414116,C1=C(OC(=C1)[N+](=O)[O-])C(=NO)N,non-carcinogen
+48414117,CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C,non-carcinogen
+48414118,C1=CC2=NC=C(N2C=C1)C3=CC=C(O3)[N+](=O)[O-],carcinogen
+48414119,C1=C(OC(=C1)[N+](=O)[O-])C2=NNC(=O)O2,carcinogen
+48414120,CC(=O)NCC1=NC(=NO1)C2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414121,CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414122,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC=N2,carcinogen
+48414123,CC(=O)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414124,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O,carcinogen
+48414125,CC(=O)NC1=NC(=NC(=N1)C2=CC=C(O2)[N+](=O)[O-])NC(=O)C,carcinogen
+48414126,CCC=C(CC)[N+](=O)[O-],carcinogen
+48414127,C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O,non-carcinogen
+48414128,C1=CC(=C(C=C1N)[N+](=O)[O-])N,non-carcinogen
+48414129,C1=CC(=C(C=C1[N+](=O)[O-])N)N,non-carcinogen
+48414130,CC1=C(C=C(C=C1)[N+](=O)[O-])N,non-carcinogen
+48414131,C1CC2=CC=CC3=C(C=CC1=C23)[N+](=O)[O-],carcinogen
+48414132,C1=CC(=CC=C1N)[N+](=O)[O-],non-carcinogen
+48414133,COC1=CC=CC=C1[N+](=O)[O-],carcinogen
+48414134,C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O,non-carcinogen
+48414135,C1=CC=C(C=C1)[N+](=O)[O-],carcinogen
+48414136,C1=CC2=C(C=C1[N+](=O)[O-])NC=N2,non-carcinogen
+48414137,C1=CC(=CC=C1C(=O)O)[N+](=O)[O-],carcinogen
+48414138,CCCC[N+](=O)[O-],non-carcinogen
+48414139,CCC(C)[N+](=O)[O-],carcinogen
+48414140,CC[N+](=O)[O-],non-carcinogen
+48414141,C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl,carcinogen
+48414142,C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-],carcinogen
+48414143,C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414144,C1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414145,N(=O)[O],non-carcinogen
+48414146,CN(CCCl)CCCl,carcinogen
+48414147,C[N+](CCCl)(CCCl)[O-],carcinogen
+48414148,C[N+](=O)[O-],carcinogen
+48414149,C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-],non-carcinogen
+48414150,CCC(CC)[N+](=O)[O-],carcinogen
+48414151,CCC[N+](=O)[O-],non-carcinogen
+48414152,CC(C)[N+](=O)[O-],non-carcinogen
+48414153,C(C[N+](=O)[O-])C(=O)O,non-carcinogen
+48414154,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-],carcinogen
+48414155,C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N=C1,non-carcinogen
+48414156,C1=CC2=C(C(=C1)[N+](=O)[O-])N=CC=C2,carcinogen
+48414157,CC(C)OC1=CC=CC=C1OC(=O)N(C)N=O,carcinogen
+48414158,C(CC(F)(F)F)CN(CCCC(F)(F)F)N=O,carcinogen
+48414159,CC1CN(C(=O)NC1=O)N=O,non-carcinogen
+48414160,C1CN(C(=O)NC1=O)N=O,carcinogen
+48414161,CC(CN(CC(CO)O)N=O)O,carcinogen
+48414162,CC(=O)CN(CC(CO)O)N=O,carcinogen
+48414163,C(CO)N(CC(CO)O)N=O,carcinogen
+48414164,CC1CN(CC(N1C(=O)C2=CC=CC=C2)C)N=O,carcinogen
+48414165,C(CCl)NC(=O)N(CCO)N=O,carcinogen
+48414166,C1COC(CN1N=O)O,non-carcinogen
+48414167,CC(CN(C(=O)NCCCl)N=O)O,carcinogen
+48414168,CC(CN(CCO)N=O)O,carcinogen
+48414169,C1CN(CC1O)N=O,carcinogen
+48414170,CC(C)CN(C(=O)N)N=O,carcinogen
+48414171,CCCCCCCCCCCCN(C)N=O,carcinogen
+48414172,CN(C1=CC=C(C=C1)F)N=O,carcinogen
+48414173,CN(C1=CC=C(C=C1)[N+](=O)[O-])N=O,non-carcinogen
+48414174,CN(CCC1=CC=CC=C1)N=O,carcinogen
+48414175,CCCCCCCCCCCCCCN(C)N=O,carcinogen
+48414176,CCCCCCCCCCN(C)N=O,carcinogen
+48414177,CN(C(=O)N)N=O,carcinogen
+48414178,C1COC(=O)N1N=O,carcinogen
+48414179,CC(=O)CN(CCO)N=O,carcinogen
+48414180,C1CN(CN(C1)N=O)N=O,carcinogen
+48414181,C1CN(CC=C1)N=O,carcinogen
+48414182,CCN(CC(F)(F)F)N=O,carcinogen
+48414183,CC1=CC(N(C2=CC=CC=C12)N=O)(C)C,carcinogen
+48414184,CC1CN(CC(N1C)C)N=O,carcinogen
+48414185,C=CCN(CC(CO)O)N=O,carcinogen
+48414186,CC(CN(CC=C)N=O)O,carcinogen
+48414187,CC(=O)CN(CC=C)N=O,carcinogen
+48414188,C=CCN(CCO)N=O,carcinogen
+48414189,CCCCCN(C(=O)OCC)N=O,carcinogen
+48414190,C1CCN(C(C1)C2=CN=CC=C2)N=O,carcinogen
+48414191,CN(C(=O)NC1=NC2=CC=CC=C2S1)N=O,carcinogen
+48414192,CC(CN(CC(C)O)N=O)O,carcinogen
+48414193,CC(=O)CN(CC(=O)C)N=O,carcinogen
+48414194,C(C(F)(F)F)N(CC(F)(F)F)N=O,non-carcinogen
+48414196,CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O,non-carcinogen
+48414197,CCCCN(CCCC)N=O,carcinogen
+48414198,C(CO)N(CCO)N=O,carcinogen
+48414199,CCN(CC)N=O,carcinogen
+48414200,CN(C)N=O,carcinogen
+48414201,C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O,carcinogen
+48414202,C1=CC=C(C=C1)NC2=CC=C(C=C2)N=O,carcinogen
+48414203,CCCN(CCC)N=O,carcinogen
+48414204,C1N(CSCS1)N=O,non-carcinogen
+48414205,C1CCCCCCN(CCCCC1)N=O,carcinogen
+48414206,CC(C(C1=CC=CC=C1)O)N(C)N=O,carcinogen
+48414207,CCN(C)N=O,carcinogen
+48414208,CCN(C(=O)OCC)N=O,carcinogen
+48414209,COC(=O)C1=CCCN(C1)N=O,non-carcinogen
+48414210,C1CCCN(CCC1)N=O,carcinogen
+48414212,C1C(=O)NC(=O)N1N=O,carcinogen
+48414213,C1C(CN(C1C(=O)O)N=O)O,non-carcinogen
+48414214,C(C(=O)O)N(CC(=O)O)N=O,non-carcinogen
+48414215,CN(CCCC(=O)O)N=O,carcinogen
+48414216,CN(CC(CO)O)N=O,carcinogen
+48414217,CN(CCO)N=O,carcinogen
+48414218,CN(CCCO)N=O,carcinogen
+48414219,CC(CN(C)N=O)O,carcinogen
+48414220,CC(=O)CN(C)N=O,carcinogen
+48414221,CC1=CC=C(C=C1)S(=O)(=O)OCCN(C)N=O,carcinogen
+48414222,CN(C1=CC=CC=N1)N=O,carcinogen
+48414223,CN(C1=CN=CC=C1)N=O,non-carcinogen
+48414224,CN(C1=CC=NC=C1)N=O,non-carcinogen
+48414225,CN(C1=CC=CC=C1)N=O,carcinogen
+48414227,CCCCCCCCCCCN(C)N=O,carcinogen
+48414228,C1COCCN1N=O,carcinogen
+48414229,C1CC(N(C1)N=O)C2=CN=CC=C2,carcinogen
+48414230,C1CC(N(C1)N=O)C2=C[N+](=CC=C2)[O-],carcinogen
+48414231,C1CCN(C(C1)C(=O)O)N=O,non-carcinogen
+48414232,C1CN(CCN1)N=O,carcinogen
+48414233,C1CCN(CC1)N=O,carcinogen
+48414234,C1CC(N(C1)N=O)C(=O)O,non-carcinogen
+48414235,C1CCN(C1)N=O,carcinogen
+48414236,CC1N(C(SC(S1)C)C)N=O,carcinogen
+48414237,C1CSCCN1N=O,carcinogen
+48414238,CC1=CC=CC=C1N=O,carcinogen
+48414239,CC1=CC=CC=C1[N+](=O)[O-],carcinogen
+48414240,CC1=CC=C(C=C1)[N+](=O)[O-],carcinogen
+48414245,C1=CC=C2C(=C1)C3=C(N2)C=NC=C3,non-carcinogen
+48414246,CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C,carcinogen
+48414247,C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2,non-carcinogen
+48414248,CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl,carcinogen
+48414249,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,non-carcinogen
+48414252,CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+],non-carcinogen
+48414254,CC1=C(SSC1=S)C2=NC=CN=C2,non-carcinogen
+48414255,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,carcinogen
+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+],carcinogen
+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-carcinogen
+48414258,C1=C(NC(=O)NC1=O)C(=O)[O-].[Na+],non-carcinogen
+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-carcinogen
+48414260,CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C,non-carcinogen
+48414262,CNC(=O)ON=C(C(=O)N(C)C)SC,non-carcinogen
+48414263,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,non-carcinogen
+48414264,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2=O,carcinogen
+48414265,CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O,carcinogen
+48414266,CC(=O)CN(C(=O)NCCCl)N=O,non-carcinogen
+48414267,CC(=O)CN(C(=O)N)N=O,non-carcinogen
+48414268,C=CC(=O)C1=CC2=C(C=C1)OCO2,non-carcinogen
+48414269,CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl,non-carcinogen
+48414270,C1=CC(=CC=C1N)OC2=CC=C(C=C2)N,carcinogen
+48414271,C1COCCN1C(=S)SN2CCOCC2,carcinogen
+48414273,CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C,carcinogen
+48414274,CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl,non-carcinogen
+48414275,[O-][O+]=O,non-carcinogen
+48414276,CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN(C)CC2=CC=CC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])F)C(=O)OC.Cl,non-carcinogen
+48414277,CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogen
+48414278,C1C=C2C(=CC(=O)O2)C(O1)O,non-carcinogen
+48414279,CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+],non-carcinogen
+48414280,COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,carcinogen
+48414281,C(C(Cl)(Cl)Cl)(Cl)Cl,non-carcinogen
+48414282,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],non-carcinogen
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogen
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogen
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogen
+48414286,C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-],non-carcinogen
+48414288,CCCCCN(C(=N[N+](=O)[O-])N)N=O,non-carcinogen
+48414291,C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(=CC(=O)O)C(=O)O,non-carcinogen
+48414292,CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C,carcinogen
+48414293,CCOC1=CC=C(C=C1)NC(=O)C,carcinogen
+48414294,CC1=CC(=O)N(N1C)C2=CC=CC=C2,carcinogen
+48414295,C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl,carcinogen
+48414296,CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C,carcinogen
+48414297,C1=CC=C(C=C1)CCN=C=S,non-carcinogen
+48414298,C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl,non-carcinogen
+48414299,CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,non-carcinogen
+48414300,CCC1(C(=O)NC(=NC1=O)[O-])C2=CC=CC=C2.[Na+],carcinogen
+48414301,C1=CC=C(C=C1)O,non-carcinogen
+48414302,C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,carcinogen
+48414304,CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl,carcinogen
+48414305,CN(C)N=NC1=CC=CC=C1,carcinogen
+48414307,CC1=NN(C(=O)C1)C2=CC=CC=C2,non-carcinogen
+48414308,C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2,non-carcinogen
+48414309,C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl,non-carcinogen
+48414310,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,carcinogen
+48414311,C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2,non-carcinogen
+48414312,C1=CC=C(C=C1)NC(=S)N,non-carcinogen
+48414313,C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32,carcinogen
+48414314,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,carcinogen
+48414316,C1=CC(=CC=C1N)N,non-carcinogen
+48414317,C1=CC(=CC(=C1)N)N.Cl.Cl,non-carcinogen
+48414318,C1=CC=C(C(=C1)N)N.Cl.Cl,carcinogen
+48414319,C1=CC(=CC=C1N)N.Cl.Cl,non-carcinogen
+48414320,CNCC(C1=CC(=CC=C1)O)O.Cl,non-carcinogen
+48414321,COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=CC=C2)O,non-carcinogen
+48414323,C1C(O1)COC2=CC=CC=C2,carcinogen
+48414324,C1=CC=C(C=C1)CCCCCCN=C=S,non-carcinogen
+48414329,C1=CC=C(C=C1)C2=CC=CC=C2O,carcinogen
+48414331,C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+],carcinogen
+48414332,C1=CC=C(C=C1)CCCN=C=S,non-carcinogen
+48414333,CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N.Cl,carcinogen
+48414336,P,non-carcinogen
+48414337,C1=CC=C(C(=C1)C(=O)N)C(=O)N,non-carcinogen
+48414338,C1=CC=C2C(=C1)C(=O)OC2=O,non-carcinogen
+48414339,C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N,non-carcinogen
+48414341,CCC1C(COC1=O)CC2=CN=CN2C,non-carcinogen
+48414342,CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O,non-carcinogen
+48414343,C1CNCCN1,non-carcinogen
+48414344,C1CCNCC1,non-carcinogen
+48414345,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,carcinogen
+48414347,CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2,non-carcinogen
+48414348,CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl,non-carcinogen
+48414349,CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3,non-carcinogen
+48414350,CC1(COC1=O)C,carcinogen
+48414352,C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br,carcinogen
+48414353,C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Br)Br)Br)Br)Br)Br,non-carcinogen
+48414355,CCCCCCCCCC1=CC=C(C=C1)OCCOCCO,non-carcinogen
+48414356,CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO,non-carcinogen
+48414357,C=CC1=CC=CC=[N+]1[O-],non-carcinogen
+48414358,C(=O)(O)[O-].[K+],carcinogen
+48414359,[Cl-].[K+],non-carcinogen
+48414360,[K+].[I-],carcinogen
+48414361,CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O,non-carcinogen
+48414362,C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O,non-carcinogen
+48414363,C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4,non-carcinogen
+48414364,C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2,non-carcinogen
+48414365,CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=CC35C)O,carcinogen
+48414366,CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O,carcinogen
+48414368,CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+],non-carcinogen
+48414370,CCC1(C(=O)NCNC1=O)C2=CC=CC=C2,non-carcinogen
+48414371,CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O,non-carcinogen
+48414372,CC(C)NC(=O)C1=CC=C(C=C1)CNNC,carcinogen
+48414373,CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl,carcinogen
+48414375,CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl,non-carcinogen
+48414378,C1COS(=O)(=O)C1,carcinogen
+48414380,C1COC1=O,carcinogen
+48414381,CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl,non-carcinogen
+48414384,CCCOC(=O)C1=CC(=C(C(=C1)O)O)O,non-carcinogen
+48414386,CCCN(C(=N[N+](=O)[O-])N)N=O,carcinogen
+48414387,CCCN(C(=O)N)N=O,carcinogen
+48414388,CC=C,non-carcinogen
+48414389,CC(CO)O,non-carcinogen
+48414390,CC(COC(C)(C)C)O,non-carcinogen
+48414391,CC1CO1,carcinogen
+48414393,CCCC1=CC(=O)NC(=S)N1,carcinogen
+48414395,CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO,non-carcinogen
+48414396,C1=CC(=C(C=C1C(=O)O)O)O,non-carcinogen
+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+],carcinogen
+48414398,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O,carcinogen
+48414399,C1=CN=C(C=N1)C(=O)N,non-carcinogen
+48414400,C1=CC=NC=C1,carcinogen
+48414401,CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O,carcinogen
+48414402,CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl,non-carcinogen
+48414403,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,carcinogen
+48414404,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O,non-carcinogen
+48414406,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl,non-carcinogen
+48414407,C1=CC(=CC=C1NO)N=O,carcinogen
+48414408,CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl,non-carcinogen
+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+],carcinogen
+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-carcinogen
+48414411,CC1=CC(=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32)[N+](=O)[O-],carcinogen
+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-carcinogen
+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+],carcinogen
+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],carcinogen
+48414415,C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=CC=CC=C43.[Na+],non-carcinogen
+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+],carcinogen
+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+],carcinogen
+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-carcinogen
+48414419,CC1=CC(=C(C=C1NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],carcinogen
+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-carcinogen
+48414421,C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO,non-carcinogen
+48414422,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,carcinogen
+48414423,C1=CC(=CC(=C1)O)O,non-carcinogen
+48414424,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,non-carcinogen
+48414425,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C,carcinogen
+48414426,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C,non-carcinogen
+48414427,CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C,carcinogen
+48414428,CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.Cl,non-carcinogen
+48414429,CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O,carcinogen
+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-carcinogen
+48414431,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,non-carcinogen
+48414432,CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl,non-carcinogen
+48414433,C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl,carcinogen
+48414434,CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC,non-carcinogen
+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-carcinogen
+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-carcinogen
+48414437,C1=CC=C2C(=C1)C(=O)NS2(=O)=O,non-carcinogen
+48414438,C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].[Ca+2],non-carcinogen
+48414439,C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+],carcinogen
+48414440,C=CCC1=CC2=C(C=C1)OCO2,carcinogen
+48414441,CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,carcinogen
+48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O,carcinogen
+48414444,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br,non-carcinogen
+48414450,S=[Se],carcinogen
+48414451,CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C,carcinogen
+48414452,CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl,non-carcinogen
+48414453,C1OC2=C(O1)C=C(C=C2)O,carcinogen
+48414455,C(=O)(O)[O-].[Na+],non-carcinogen
+48414457,[Na+].[Cl-],non-carcinogen
+48414458,[O-]Cl=O.[Na+],non-carcinogen
+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-carcinogen
+48414460,CCN(CC)C(=S)[S-].O.O.O.[Na+],non-carcinogen
+48414461,[O-]Cl.[Na+],non-carcinogen
+48414462,[O-]P(=O)=O.[Na+],non-carcinogen
+48414463,CC=CC=CC(=O)O,non-carcinogen
+48414464,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl,non-carcinogen
+48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O,carcinogen
+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-carcinogen
+48414469,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogen
+48414471,C=CC1=CC=CC=C1,carcinogen
+48414472,C1=CC=C(C=C1)C=C[N+](=O)[O-],non-carcinogen
+48414473,C1C(O1)C2=CC=CC=C2,carcinogen
+48414474,C1CC(=O)OC1=O,non-carcinogen
+48414477,CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C,non-carcinogen
+48414478,CCN(CC)C(=S)SCC(=C)Cl,carcinogen
+48414481,CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N,non-carcinogen
+48414483,C1C=CCS1(=O)=O,non-carcinogen
+48414484,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C,carcinogen
+48414485,CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O,non-carcinogen
+48414486,CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O,non-carcinogen
+48414487,CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O,carcinogen
+48414489,COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC,non-carcinogen
+48414490,CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O,non-carcinogen
+48414491,CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,carcinogen
+48414494,C(CS(=O)(=O)O)N,non-carcinogen
+48414495,C1CC(OC1)N2C=C(C(=O)NC2=O)F,non-carcinogen
+48414497,C(C=CCl)Cl,carcinogen
+48414497,C(C=CCl)Cl,carcinogen
+48414500,CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O,carcinogen
+48414501,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N.Cl.Cl.Cl.Cl,carcinogen
+48414502,COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl,non-carcinogen
+48414503,C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl,non-carcinogen
+48414504,C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl,carcinogen
+48414506,C(C(Cl)(Cl)Cl)Cl,non-carcinogen
+48414507,C(C(Cl)Cl)(Cl)Cl,non-carcinogen
+48414508,C(=C(Cl)Cl)(Cl)Cl,carcinogen
+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-carcinogen
+48414511,CCN(CC)C(=S)SSC(=S)N(CC)CC,non-carcinogen
+48414512,C1(=C(C(=C(C(=C1F)F)F)N)F)N.Cl.Cl,non-carcinogen
+48414513,C(C(F)(F)F)F,carcinogen
+48414514,C(=C(F)F)(F)F,carcinogen
+48414515,C1CCON(C1)N=O,carcinogen
+48414516,CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O,non-carcinogen
+48414517,C1CCOC1,carcinogen
+48414518,C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,non-carcinogen
+48414519,C(O)[P+](CO)(CO)CO.[Cl-],non-carcinogen
+48414520,C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-],non-carcinogen
+48414521,CN(C)C(=S)SSC(=S)N(C)C,non-carcinogen
+48414523,C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],carcinogen
+48414524,CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2,non-carcinogen
+48414525,CN1C2=C(C(=O)N(C1=O)C)NC=N2,non-carcinogen
+48414526,C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,non-carcinogen
+48414527,CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O,non-carcinogen
+48414528,C1CN1P(=S)(N2CC2)N3CC3,carcinogen
+48414529,CC(=S)N,carcinogen
+48414530,CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O,non-carcinogen
+48414532,C(#N)[S-].[Na+],non-carcinogen
+48414533,C1=CC(=CC=C1N)SC2=CC=C(C=C2)N,carcinogen
+48414534,C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O,carcinogen
+48414535,C(=S)(N)NN,non-carcinogen
+48414536,C1=CNC(=S)NC1=O,carcinogen
+48414537,C(=S)(N)N,carcinogen
+48414538,CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O,non-carcinogen
+48414539,CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl,non-carcinogen
+48414540,[Cl-].[Cl-].[Sn+2],non-carcinogen
+48414541,O=[Ti]=O,non-carcinogen
+48414543,C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4],non-carcinogen
+48414544,CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O,non-carcinogen
+48414545,CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C,non-carcinogen
+48414547,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2,non-carcinogen
+48414548,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,non-carcinogen
+48414549,CC1=CC=CC=C1,carcinogen
+48414550,CC1=C(C=C(C=C1)N=C=O)N=C=O,carcinogen
+48414551,CC1=CC=CC=C1S(=O)(=O)N,carcinogen
+48414552,CC1=CC(=CC=C1)N.Cl,non-carcinogen
+48414553,CC1=CC=CC=C1N.Cl,carcinogen
+48414554,CC1=CC=C(C=C1)N.Cl,non-carcinogen
+48414555,CC1=CC=C(C=C1)NC(=O)N,non-carcinogen
+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-carcinogen
+48414557,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,non-carcinogen
+48414559,C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4,carcinogen
+48414560,CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C,carcinogen
+48414562,C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N,non-carcinogen
+48414563,C(Br)(Br)Br,carcinogen
+48414564,CCCCOP(=O)(OCCCC)OCCCC,carcinogen
+48414565,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,carcinogen
+48414567,C(C(F)(Cl)Cl)(F)(F)Cl,non-carcinogen
+48414568,C(=O)(C(Cl)(Cl)Cl)O,non-carcinogen
+48414569,C1=C(C=C(C(=C1Cl)N)Cl)Cl,non-carcinogen
+48414570,C(C(Cl)Cl)Cl,non-carcinogen
+48414571,CC(Cl)(Cl)Cl,non-carcinogen
+48414572,C(=C(Cl)Cl)Cl,carcinogen
+48414572,C(=C(Cl)Cl)Cl,carcinogen
+48414574,C(F)(Cl)(Cl)Cl,non-carcinogen
+48414575,C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl,non-carcinogen
+48414576,C1=C(C=C(C(=C1Cl)O)Cl)Cl,carcinogen
+48414578,C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,non-carcinogen
+48414579,COP(=O)(C(C(Cl)(Cl)Cl)O)OC,non-carcinogen
+48414580,C(C(CCl)Cl)Cl,carcinogen
+48414581,CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C,non-carcinogen
+48414582,C(CO)N(CCO)CCO,non-carcinogen
+48414583,C(COCCOCCO)O,non-carcinogen
+48414584,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC(=O)C(F)(F)F,carcinogen
+48414585,CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],non-carcinogen
+48414586,CC1(C(=O)N(C(=O)O1)C)C,non-carcinogen
+48414587,CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C,non-carcinogen
+48414588,CC1=CC(=C(C=C1C)N)C,carcinogen
+48414589,CC1=CC(=C(C=C1C)N)C.Cl,carcinogen
+48414590,CC1=CC(=C(C(=C1)C)N)C.Cl,carcinogen
+48414591,C[As](=O)(C)C,carcinogen
+48414592,CC1=CC(=C(C=C1)C)C,carcinogen
+48414593,COP(=O)(OC)OC,non-carcinogen
+48414594,CNC(=S)N(C)C,carcinogen
+48414596,C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],non-carcinogen
+48414597,C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-],carcinogen
+48414599,C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O,non-carcinogen
+48414600,CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl,non-carcinogen
+48414601,C(CCl)OP(=O)(OCCCl)OCCCl,carcinogen
+48414603,C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,carcinogen
+48414604,C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,carcinogen
+48414605,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,non-carcinogen
+48414606,CC(CN(CC(C)O)CC(C)O)O,non-carcinogen
+48414607,CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC,non-carcinogen
+48414608,CC1=C(N=C(C2=C1NC3=CC=CC=C32)C)N.CC(=O)O,carcinogen
+48414609,CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,carcinogen
+48414610,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogen
+48414611,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogen
+48414612,[O-][W](=O)(=O)[O-].[Na+].[Na+],non-carcinogen
+48414613,COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O,non-carcinogen
+48414613,COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O,non-carcinogen
+48414616,C1=CNC(=O)NC1=O,carcinogen
+48414617,CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC,non-carcinogen
+48414618,C(=O)(N)N,non-carcinogen
+48414619,CCOC(=O)N,carcinogen
+48414620,[O-]S(=O)(=O)[O-].O=[V+2],non-carcinogen
+48414622,CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,non-carcinogen
+48414623,CC(=O)OC=C,carcinogen
+48414624,C=CBr,carcinogen
+48414626,C=CCl,carcinogen
+48414627,C=CF,carcinogen
+48414628,CC1=CC=CC(=C1)C=C,non-carcinogen
+48414630,C=C(Cl)Cl,non-carcinogen
+48414631,C=C(F)F,non-carcinogen
+48414632,C=CN1CCCC1=O,carcinogen
+48414633,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+],carcinogen
+48414634,C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO,non-carcinogen
+48414635,CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl,non-carcinogen
+48414638,CC1=C(C(=CC=C1)C)NC2=NCCCS2.Cl,non-carcinogen
+48414639,CC1=CC(=CC=C1)C,carcinogen
+48414639,CC1=CC(=CC=C1)C,carcinogen
+48414641,CC1=CC(=C(C=C1)N)C.Cl,non-carcinogen
+48414642,CC1=CC(=C(C=C1)C)N.Cl,carcinogen
+48414643,CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1,carcinogen
+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-carcinogen
+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-carcinogen
+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-carcinogen
+48414647,C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O,non-carcinogen
+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-carcinogen
+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-carcinogen
+48414651,C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO,non-carcinogen
+48414652,CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C.C(=CC(=O)O)C(=O)O,non-carcinogen
+48414653,CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O,non-carcinogen
+48414654,CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2],non-carcinogen
+48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],carcinogen
+48414658,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],carcinogen
diff --git a/data/Carcinogenicity-Rat.json b/data/Carcinogenicity-Rat.json
new file mode 100644 (file)
index 0000000..5ce2a17
--- /dev/null
@@ -0,0 +1 @@
+{"species":"Rat","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/rest/pug/assay/aid/1208","qmrf":null,"warnings":["Ignoring CID 7850/ SMILES C=CCCl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '7850', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 2347/ SMILES CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2, because PubChem activity is ''.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2347', all entries are ignored.","Ignoring CID 6423/ SMILES C([N+](=O)[O-])(Cl)(Cl)Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6423', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is 'Unspecified'.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 3032604/ SMILES CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl, because PubChem activity is 'Unspecified'.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '3032604', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Ignoring CID 5284462/ SMILES COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284462', all entries are ignored.","Ignoring CID 7499/ SMILES C=CC1CCC=CC1, because PubChem activity is 'Unspecified'.","Could not retrieve SMILES for CID '7499', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]}
diff --git a/data/Carcinogenicity-Rodents.csv b/data/Carcinogenicity-Rodents.csv
new file mode 100644 (file)
index 0000000..d8c5c82
--- /dev/null
@@ -0,0 +1,1119 @@
+SID,SMILES,Carcinogenicity-Rodents
+48413127,C1=CC=C2C(=C1)C3=C(N2)N=C(C=C3)N,carcinogen
+48413128,CC1=CC(=O)[N-]S(=O)(=O)O1.[K+],non-carcinogen
+48413129,CC=O,carcinogen
+48413130,CC=NN(C)C=O,carcinogen
+48413132,CC(=O)N,carcinogen
+48413133,CC(=O)NC1=CC=C(C=C1)O,carcinogen
+48413134,CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2,non-carcinogen
+48413136,CC#N,non-carcinogen
+48413139,CC(=O)NNC1=CC=C(C=C1)CO,carcinogen
+48413140,CC(=O)NNC(=O)C1=CC=NC=C1,carcinogen
+48413141,CC1=CC(=O)C(C(=O)O1)C(=O)C,non-carcinogen
+48413142,CC(=O)NNC1=CC=CC=C1,carcinogen
+48413145,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2,carcinogen
+48413147,CC(=O)NC1=CC=C(C=C1)CC(=O)O,non-carcinogen
+48413149,C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,carcinogen
+48413150,C=CC=O,non-carcinogen
+48413151,CCOC(C=C)OCC,non-carcinogen
+48413152,C=CC=NO,non-carcinogen
+48413153,CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C,carcinogen
+48413154,C=CC(=O)N,carcinogen
+48413155,C=CC(=O)O,non-carcinogen
+48413156,C=CC#N,carcinogen
+48413158,CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C,carcinogen
+48413159,C(CCC(=O)N)CC(=O)N,non-carcinogen
+48413160,C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N,carcinogen
+48413162,COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1,carcinogen
+48413163,COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1,carcinogen
+48413165,C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl,non-carcinogen
+48413166,CC(C)(C=NOC(=O)NC)SC,non-carcinogen
+48413168,CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+],non-carcinogen
+48413169,CCCCCCCCCC[N+](C)(C)[O-],non-carcinogen
+48413170,C1(C(=O)NC(=O)N1)NC(=O)N,non-carcinogen
+48413171,C=CCO,non-carcinogen
+48413172,C=CCCl,non-carcinogen
+48413175,CC(C)CC(=O)OCC=C,carcinogen
+48413176,C=CCN(C(=O)N)N=O,carcinogen
+48413177,C=CCNN.Cl,carcinogen
+48413178,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+],non-carcinogen
+48413179,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N,carcinogen
+48413181,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31.Cl,carcinogen
+48413182,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31,carcinogen
+48413183,C1=C(N=C(S1)N=C(N)N)CSCCNC2=NSN=C2N,carcinogen
+48413184,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N,carcinogen
+48413185,C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(O2)N,carcinogen
+48413186,C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(S2)N,carcinogen
+48413187,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)N,carcinogen
+48413188,C1=C(OC(=C1)[N+](=O)[O-])C=CC2=NOC(=N2)N,carcinogen
+48413193,C1=C(SC(=N1)N)[N+](=O)[O-],carcinogen
+48413195,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N,carcinogen
+48413196,CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C,carcinogen
+48413198,C1=CC=C(C=C1)C2=CC=C(C=C2)N,carcinogen
+48413200,C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)N,carcinogen
+48413202,C1=CC(=CC=C1N)N(CCO)CCO.OS(=O)(=O)O,non-carcinogen
+48413203,C1=NNC(=N1)N,carcinogen
+48413204,C(CCCCCN)CCCCC(=O)O,carcinogen
+48413207,[NH4+].[OH-],non-carcinogen
+48413209,CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O,non-carcinogen
+48413210,CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O,non-carcinogen
+48413211,CCCCCN(C(=O)N)N=O,carcinogen
+48413214,CC=CC1=CC=C(C=C1)OC,non-carcinogen
+48413215,C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O,non-carcinogen
+48413216,C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,non-carcinogen
+48413218,C1=CC=C(C=C1)N.Cl,carcinogen
+48413219,COC1=CC=CC=C1N.Cl,carcinogen
+48413220,COC1=CC=C(C=C1)N.Cl,non-carcinogen
+48413221,C1=CC=C(C(=C1)C(=O)O)N,non-carcinogen
+48413222,C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O,non-carcinogen
+48413224,CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,carcinogen
+48413225,CN1CCC=C(C1)C(=O)OC.Cl,carcinogen
+48413226,COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+],carcinogen
+48413228,C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2)Cl)Cl,carcinogen
+48413229,C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl,carcinogen
+48413230,C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413231,O[As](=O)(O)[O-].[Na+],non-carcinogen
+48413232,O1[As]2O[As]3O[As]1O[As](O2)O3,non-carcinogen
+48413233,[O-][As]=O.[Na+],non-carcinogen
+48413235,C(C(C1C(=C(C(=O)O1)O)O)O)O,non-carcinogen
+48413236,COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N,non-carcinogen
+48413237,CC(=O)OC1=CC=CC=C1C(=O)O,non-carcinogen
+48413239,COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F,non-carcinogen
+48413240,CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O.Cl,non-carcinogen
+48413241,CCNC1=NC(=NC(=N1)Cl)NC(C)C,carcinogen
+48413242,CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,non-carcinogen
+48413243,CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,carcinogen
+48413245,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,carcinogen
+48413248,CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],carcinogen
+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-carcinogen
+48413250,[N-]=[N+]=[N-].[Na+],non-carcinogen
+48413251,COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1,non-carcinogen
+48413252,C1=CC=C(C=C1)N=NC2=CC=CC=C2,carcinogen
+48413253,CN=[N+](C)[O-],carcinogen
+48413254,CCCN=[N+](CCC)[O-],carcinogen
+48413256,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],carcinogen
+48413259,CC(=O)[O-].CC(=O)[O-].[Ba+2],non-carcinogen
+48413260,O.O.[Cl-].[Cl-].[Ba+2],non-carcinogen
+48413261,CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3,carcinogen
+48413262,C1=CC(=CC=C1C(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O,non-carcinogen
+48413263,C1=CC=C(C=C1)C=O,carcinogen
+48413264,C1=CC=CC=C1,carcinogen
+48413265,C1=CC=C(C=C1)[N+]#N.OS(=O)(=O)[O-],carcinogen
+48413267,C1=CC(=CC=C1C2=CC=C(C=C2)N)N,carcinogen
+48413268,C1=CC(=CC=C1C2=CC=C(C=C2)N)N.Cl.Cl,carcinogen
+48413269,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,carcinogen
+48413270,C1=CC=C(C=C1)C(=O)[O-].[Na+],non-carcinogen
+48413271,C1=CC=C2C(=C1)C=CO2,carcinogen
+48413272,C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N,non-carcinogen
+48413274,C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O,non-carcinogen
+48413275,C1=CC(=O)C=CC1=O,carcinogen
+48413276,C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3,non-carcinogen
+48413277,C1=CC2=NNN=C2C=C1,non-carcinogen
+48413278,C1=CC=C(C=C1)C(Cl)(Cl)Cl,carcinogen
+48413279,C1=CC=C(C=C1)C(=O)NN,carcinogen
+48413280,CC(=O)OCC1=CC=CC=C1,carcinogen
+48413281,C1=CC=C(C=C1)CO,non-carcinogen
+48413282,C1=CC=C(C=C1)CCl,carcinogen
+48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],carcinogen
+48413288,[Be+2].[O-]S(=O)(=O)[O-],non-carcinogen
+48413289,CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,non-carcinogen
+48413290,C1=CC=C(C=C1)C2=CC=CC=C2,non-carcinogen
+48413291,CC(C)(CCCOC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C2=CC=CC=C2)C(=O)O,carcinogen
+48413293,C(C(CO)(CBr)CBr)O,carcinogen
+48413294,CC1CC(CC(C1)(OOC(C)(C)C)OOC(C)(C)C)(C)C,non-carcinogen
+48413295,CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,non-carcinogen
+48413296,CC(CCl)OC(C)CCl,carcinogen
+48413302,C(OCCl)Cl,carcinogen
+48413303,C(C(CBr)Br)OP(=O)([O-])OCC(CBr)Br.C(C(CBr)Br)OP(=O)([O-])OCC(CBr)Br.[Mg+2],carcinogen
+48413305,C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(S3)[N+](=O)[O-])N(CCO)CCO,carcinogen
+48413309,CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C,non-carcinogen
+48413311,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,non-carcinogen
+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-carcinogen
+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+],carcinogen
+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+],carcinogen
+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+],carcinogen
+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],carcinogen
+48413317,C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N,carcinogen
+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-carcinogen
+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-carcinogen
+48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogen
+48413322,C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO,non-carcinogen
+48413324,B(O)(O)O,non-carcinogen
+48413325,[O-]Br(=O)=O.[K+],carcinogen
+48413326,C(C=O)Br,non-carcinogen
+48413328,C(Cl)(Cl)Br,carcinogen
+48413329,CCBr,carcinogen
+48413330,C(CBr)O,carcinogen
+48413333,C=CC=C,carcinogen
+48413334,CCCCOCCO,carcinogen
+48413335,CC(C)(C)O,carcinogen
+48413337,CCCCCl,non-carcinogen
+48413338,CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],non-carcinogen
+48413339,CCCCN(C=O)N,carcinogen
+48413340,CCCCOC(=O)C1=CC=C(C=C1)O,non-carcinogen
+48413341,CCCCN(CCCCO)N=O,carcinogen
+48413342,CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO,non-carcinogen
+48413345,CCCCN(C(=O)N)N=O,carcinogen
+48413346,CC(C)(C)C1=C(C=CC(=C1)OC)O,carcinogen
+48413347,CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,carcinogen
+48413348,CCCCN(CCCC)N,carcinogen
+48413349,CCCCNN.Cl,carcinogen
+48413350,CCCCNNCCCC.Cl.Cl,carcinogen
+48413351,CC(C)(C)C1=C(C=CC(=C1)O)O,non-carcinogen
+48413352,CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,non-carcinogen
+48413354,CCCCNC(=O)N,non-carcinogen
+48413356,C1CC(=O)OC1,non-carcinogen
+48413357,CC(=O)[O-].CC(=O)[O-].[Cd+2],non-carcinogen
+48413358,[Cl-].[Cl-].[Cd+2],carcinogen
+48413359,O.[Cl-].[Cl-].[Cd+2],non-carcinogen
+48413360,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cd+2],non-carcinogen
+48413361,[O-]S(=O)(=O)[O-].[Cd+2],carcinogen
+48413362,O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2],non-carcinogen
+48413363,C1=CC(=C(C=C1C=CC(=O)O)O)O,carcinogen
+48413364,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,non-carcinogen
+48413368,CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2],non-carcinogen
+48413371,CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6,non-carcinogen
+48413372,C1CCC(=O)NCC1,non-carcinogen
+48413373,CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,carcinogen
+48413374,C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl,carcinogen
+48413375,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,carcinogen
+48413376,C(=O)(N)NN.Cl,carcinogen
+48413377,C1=CC=C(C=C1)NNC(=O)N,carcinogen
+48413378,C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O,non-carcinogen
+48413380,C1=CC=C2C(=C1)C3=CC=CC=C3N2,carcinogen
+48413381,CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C,non-carcinogen
+48413382,C(Cl)(Cl)(Cl)Cl,carcinogen
+48413383,C(C(=O)O)N(C(=O)N)N=O,carcinogen
+48413384,CCC(CC)(C(=O)NC(=O)N)Br,non-carcinogen
+48413385,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C,non-carcinogen
+48413388,CC1=CCC(CC1=O)C(=C)C,non-carcinogen
+48413390,C1=CC=C(C(=C1)O)O,carcinogen
+48413392,CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C,non-carcinogen
+48413393,CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl,non-carcinogen
+48413397,C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,carcinogen
+48413400,C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl,non-carcinogen
+48413401,C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413402,C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O,carcinogen
+48413403,CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413405,[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],non-carcinogen
+48413407,ClCl,non-carcinogen
+48413409,C1=CC(=CC=C1N)OC2=CC=C(C=C2)Cl,carcinogen
+48413410,C1(C(=C(C(=O)O1)Cl)C(Cl)Cl)O,carcinogen
+48413412,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl,non-carcinogen
+48413413,CC(=C)CCl,carcinogen
+48413413,CC(=C)CCl,carcinogen
+48413415,C1=CC=C(C(=C1)[N+](=O)[O-])Cl,carcinogen
+48413416,C1=CC(=CC=C1[N+](=O)[O-])Cl,carcinogen
+48413417,C1=CC(=C(C=C1N)N)Cl,carcinogen
+48413418,C1=CC(=C(C=C1Cl)N)N,carcinogen
+48413419,C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O,non-carcinogen
+48413420,CC(CCl)O,non-carcinogen
+48413421,CC1=C(C=C(C=C1)N)Cl,non-carcinogen
+48413422,CC1=C(C=C(C=C1)Cl)N,carcinogen
+48413423,CC1=C(C=CC(=C1)Cl)N.Cl,carcinogen
+48413424,C(C(F)(F)F)Cl,carcinogen
+48413425,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C,carcinogen
+48413426,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)NCCO)Cl)C,carcinogen
+48413428,C1=CC=C(C=C1)C(=O)CCl,non-carcinogen
+48413429,CC(=O)NC1=CC=C(C=C1)C(=O)CCl,non-carcinogen
+48413430,C1=CC(=CC=C1N)Cl,non-carcinogen
+48413431,C1=CC(=CC=C1N)Cl.Cl,carcinogen
+48413432,C1=CC=C(C(=C1)C=C(C#N)C#N)Cl,non-carcinogen
+48413434,CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O,carcinogen
+48413436,C(F)(F)Cl,non-carcinogen
+48413438,C[N+](C)(C)CCCl.[Cl-],non-carcinogen
+48413440,C(F)Cl,carcinogen
+48413441,C(Cl)(Cl)Cl,carcinogen
+48413442,COCCl,carcinogen
+48413443,C1=CC=NC(=C1)CCl.Cl,non-carcinogen
+48413444,C1=CC(=CN=C1)CCl.Cl,carcinogen
+48413445,C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,non-carcinogen
+48413446,CN(C)C(=O)NC1=CC=C(C=C1)Cl,carcinogen
+48413447,CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C,non-carcinogen
+48413448,C#CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OC(=O)N,carcinogen
+48413449,C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl,non-carcinogen
+48413450,C([N+](=O)[O-])(Cl)(Cl)Cl,non-carcinogen
+48413451,C=CC(=C)Cl,carcinogen
+48413451,C=CC(=C)Cl,carcinogen
+48413456,C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl,carcinogen
+48413457,C(CCl)N(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogen
+48413458,C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O,non-carcinogen
+48413459,CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl,non-carcinogen
+48413461,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+],non-carcinogen
+48413462,C[N+](C)(C)CCO.[Cl-],non-carcinogen
+48413464,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3],non-carcinogen
+48413465,C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O,carcinogen
+48413466,CC1=C(N=CN1)CSCCNC(=NC)NC#N,non-carcinogen
+48413467,C1=CC=C(C=C1)C=CC=O,non-carcinogen
+48413468,C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N,carcinogen
+48413469,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl,carcinogen
+48413470,CC(=CCCC(=CC=O)C)C,non-carcinogen
+48413473,CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C,carcinogen
+48413475,CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,carcinogen
+48413477,C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N,non-carcinogen
+48413479,O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Co+2],carcinogen
+48413480,CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O,non-carcinogen
+48413482,CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O,non-carcinogen
+48413484,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2],non-carcinogen
+48413485,C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.[Cu],non-carcinogen
+48413486,CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C,non-carcinogen
+48413487,C1=CC=C2C(=C1)C=CC(=O)O2,carcinogen
+48413488,CC1=C(C=CC(=C1)OC)N,carcinogen
+48413489,CC1=CC(=C(C=C1)OC)N,carcinogen
+48413491,C1=CC=C(C=C1)N(N=O)[O-].[NH4+],carcinogen
+48413494,C(#N)N=C(N)N,non-carcinogen
+48413495,C1CCC(CC1)NS(=O)(=O)[O-].[Na+],carcinogen
+48413497,C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N,non-carcinogen
+48413498,C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O,non-carcinogen
+48413499,C1CCC(=O)CC1,non-carcinogen
+48413500,C1CCC(CC1)NSC2=NC3=CC=CC=C3S2,non-carcinogen
+48413501,C1CCC(CC1)N.Cl,non-carcinogen
+48413502,C1CCC(CC1)N.OS(=O)(=O)O,non-carcinogen
+48413504,COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OC3CCCC3,carcinogen
+48413505,C1CNP(=O)(OC1)N(CCCl)CCCl,carcinogen
+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-carcinogen
+48413507,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C,carcinogen
+48413508,C(C(C(=O)O)N)S.Cl,non-carcinogen
+48413509,COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+],carcinogen
+48413510,CN(C)NN=C1C(=NC=N1)C(=O)N,carcinogen
+48413511,CN(C)NC(=O)CCC(=O)O,carcinogen
+48413512,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,carcinogen
+48413513,C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,non-carcinogen
+48413514,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,carcinogen
+48413515,C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl,carcinogen
+48413516,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,carcinogen
+48413517,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,carcinogen
+48413517,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,carcinogen
+48413520,CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C,carcinogen
+48413521,CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C,carcinogen
+48413522,CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C,non-carcinogen
+48413523,CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,non-carcinogen
+48413531,CC(=O)N(C1=CC=CC2=C1CC3=CC=CC=C32)C(=O)C,carcinogen
+48413532,CC(=O)NNC(=O)C,non-carcinogen
+48413534,C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C,non-carcinogen
+48413535,C=CCN(CC=C)N,carcinogen
+48413536,C=CCNNCC=C.Cl.Cl,carcinogen
+48413537,C=CCN(CC=C)N=O,carcinogen
+48413539,C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogen
+48413540,COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O,carcinogen
+48413541,C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N,non-carcinogen
+48413542,C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N)N,non-carcinogen
+48413544,CC1=C(C=C(C=C1)N)N,carcinogen
+48413545,CC1=C(C=C(C=C1)N)N.Cl.Cl,carcinogen
+48413546,CC1=C(C=CC=C1N)N.Cl.Cl,non-carcinogen
+48413547,CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O,non-carcinogen
+48413548,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,non-carcinogen
+48413549,CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,non-carcinogen
+48413552,C1=CC=C2C(=C1)OC3=CC=CC=C3O2,non-carcinogen
+48413554,CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C.Cl,non-carcinogen
+48413555,C(C(CBr)Br)Cl,carcinogen
+48413556,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogen
+48413557,C(CBr)Br,carcinogen
+48413558,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogen
+48413559,C1=CC2=C(C=C(C=C2N=C1)Br)Br,non-carcinogen
+48413560,CCCCNC(=O)N(CCCC)N=O,carcinogen
+48413561,CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C,non-carcinogen
+48413565,C(=O)C(=C(C(=O)O)Cl)Cl,non-carcinogen
+48413566,CC(=C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,non-carcinogen
+48413567,C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl,non-carcinogen
+48413568,C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],non-carcinogen
+48413569,C1=C(C=C(C(=C1Cl)N)Cl)N,carcinogen
+48413570,C(C(=O)O)(Cl)Cl,carcinogen
+48413571,C(#CCl)Cl,carcinogen
+48413572,C1=CC=C(C(=C1)Cl)Cl,non-carcinogen
+48413573,C1=CC(=CC=C1Cl)Cl,carcinogen
+48413574,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N,carcinogen
+48413576,C(C=CCCl)Cl,carcinogen
+48413578,C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl,non-carcinogen
+48413579,C(F)(F)(Cl)Cl,non-carcinogen
+48413580,C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl,non-carcinogen
+48413581,CC(Cl)Cl,non-carcinogen
+48413582,C(CCl)Cl,carcinogen
+48413583,C1=CC(=C(C=C1Cl)Cl)O,non-carcinogen
+48413584,CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,non-carcinogen
+48413585,CC(C(=O)O)OC1=C(C=CC(=C1)Cl)Cl,non-carcinogen
+48413586,C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,non-carcinogen
+48413587,CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl,non-carcinogen
+48413588,CCCCC(CC)COC(=O)COC1=C(C=C(C=C1)Cl)Cl,non-carcinogen
+48413589,CC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl,non-carcinogen
+48413590,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,non-carcinogen
+48413591,C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl,non-carcinogen
+48413592,CC(CCl)Cl,carcinogen
+48413593,COP(=O)(OC)OC=C(Cl)Cl,carcinogen
+48413596,C1CCC(CC1)NC(=S)NC2CCCCC2,non-carcinogen
+48413597,C1C2C3CC4C(C3C1C5C2O5)O4,non-carcinogen
+48413598,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413599,C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6,non-carcinogen
+48413603,CCN(CC)C(=O)C1=CC(=CC=C1)C,non-carcinogen
+48413604,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,non-carcinogen
+48413607,CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl,non-carcinogen
+48413611,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,carcinogen
+48413612,CCNC(=S)NCC,carcinogen
+48413613,C(CC(C(F)F)(C(=O)O)N)CN,non-carcinogen
+48413614,C(=O)NNC=O,carcinogen
+48413615,C1C2=CC=CC=C2C(=O)N3N1C(=O)C4=CC=CC=C4C3,carcinogen
+48413616,C1C(O1)COC2=CC(=CC=C2)OCC3CO3,carcinogen
+48413620,C1CC(=O)OC2=CC=CC=C21,carcinogen
+48413621,CCCC1=CC2=C(C=C1)OCO2,carcinogen
+48413624,CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C,carcinogen
+48413625,CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl,non-carcinogen
+48413627,CNC(=O)CSP(=S)(OC)OC,non-carcinogen
+48413628,CC1CC(OC(O1)C)OC(=O)C,carcinogen
+48413628,CC1CC(OC(O1)C)OC(=O)C,carcinogen
+48413630,COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N,carcinogen
+48413631,COC1=CC(=C(C=C1)N)OC.Cl,non-carcinogen
+48413632,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,carcinogen
+48413633,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.Cl.Cl,carcinogen
+48413638,CC(=O)NCCSP(=S)(OC)OC,non-carcinogen
+48413641,CO[P+](=O)OC,carcinogen
+48413643,COP(=O)(N1CCOCC1)OC,carcinogen
+48413644,CC1=CC(=NC(=N1)C2=CC=C(O2)[N+](=O)[O-])C,carcinogen
+48413646,COC(=O)C1=CC=C(C=C1)C(=O)OC,non-carcinogen
+48413647,CC(=O)N(C)C,non-carcinogen
+48413648,CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl,carcinogen
+48413649,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl,non-carcinogen
+48413650,CN(C)CNC1=NN=C(O1)C=CC2=CC=C(O2)[N+](=O)[O-],carcinogen
+48413651,CC1=CC(=CC(=C1N(C)C)C)O,non-carcinogen
+48413652,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C,non-carcinogen
+48413654,CC[NH2+]C(=O)N(CCN(C)C)N=O.N(=O)[O-],carcinogen
+48413660,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N.Cl.Cl,carcinogen
+48413661,CN(C)C(=O)Cl,carcinogen
+48413662,CNC.CN(C)C(=S)S,non-carcinogen
+48413663,CCCCCCCCCCCC[N+](C)(C)[O-],non-carcinogen
+48413664,CN(C)C=O,non-carcinogen
+48413665,CN(C)N,carcinogen
+48413666,CNNC.Cl.Cl,carcinogen
+48413667,CN(C)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-],carcinogen
+48413668,CN(C)[N+](=O)[O-],carcinogen
+48413670,CC(=CCl)C,carcinogen
+48413671,CC(C)(C)C1=CC(=CC(=C1OS(=O)(=O)C)[N+](=O)[O-])[N+](=O)[O-],non-carcinogen
+48413672,CCCCCCC(C)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-],non-carcinogen
+48413676,C1CN(CCN(C1)N=O)N=O,carcinogen
+48413678,C1CN(CCN1N=O)N=O,carcinogen
+48413681,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],carcinogen
+48413681,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],carcinogen
+48413684,C1COCCO1,carcinogen
+48413685,CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC,non-carcinogen
+48413686,C1CCN(CC1)C(=S)SSSSSSC(=S)N2CCCCC2,non-carcinogen
+48413687,CCCCCN(CCCCC)N=O,carcinogen
+48413688,CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl,non-carcinogen
+48413689,C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3,non-carcinogen
+48413690,C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2,non-carcinogen
+48413691,C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2,non-carcinogen
+48413694,CCC(O)OC(CC)O,non-carcinogen
+48413695,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+],carcinogen
+48413696,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+],non-carcinogen
+48413697,C(=S)(N)NNC(=S)N,non-carcinogen
+48413700,CCCCCCCCCCCCN=C(N)N.CC(=O)O,non-carcinogen
+48413703,C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F,non-carcinogen
+48413704,CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O,carcinogen
+48413705,CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O,carcinogen
+48413708,C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+],non-carcinogen
+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-carcinogen
+48413713,CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O,non-carcinogen
+48413715,C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48413716,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48413717,C(C(OC(F)F)(F)F)(F)Cl,non-carcinogen
+48413719,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,non-carcinogen
+48413720,CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O,non-carcinogen
+48413721,C1C(O1)CCl,carcinogen
+48413724,CCC1CO1,carcinogen
+48413725,C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+],non-carcinogen
+48413726,CCCCCCCCCCCCCCCCCC(=O)[O-].CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O,non-carcinogen
+48413727,C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4,non-carcinogen
+48413729,CC12CCC3C(C1CCC2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl,carcinogen
+48413734,CCSCCC(C(=O)O)N,carcinogen
+48413737,CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,non-carcinogen
+48413738,CCOC(=O)C=C,carcinogen
+48413739,CCO,carcinogen
+48413740,CCN=[N+](CC)[O-],carcinogen
+48413741,CC[N+](=NC)[O-],carcinogen
+48413744,CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl,non-carcinogen
+48413745,CCN(C=O)N,carcinogen
+48413746,CCOC(=O)C1C(O1)(C)C2=CC=CC=C2,non-carcinogen
+48413747,CCN(C(=N[N+](=O)[O-])N)N=O,carcinogen
+48413748,CCN(C(=O)N)N=O,carcinogen
+48413749,CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,non-carcinogen
+48413751,CCC1=CC=CC=C1,carcinogen
+48413752,C(CO)O,non-carcinogen
+48413754,C1CN1,carcinogen
+48413755,C1CO1,carcinogen
+48413756,C1CNC(=S)N1,carcinogen
+48413757,C1CNC(=O)N1,non-carcinogen
+48413758,C(CNC(=S)[S-])NC(=S)[S-].[Na+].[Na+],non-carcinogen
+48413761,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,carcinogen
+48413762,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,carcinogen
+48413763,CCNN.Cl,carcinogen
+48413764,CCN(C(=O)NCCO)N=O,carcinogen
+48413765,CCN(C(=O)NCC(=O)C)N=O,carcinogen
+48413766,CCN(C#N)N=O,carcinogen
+48413769,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogen
+48413770,CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O,non-carcinogen
+48413772,COC1=C(C=CC(=C1)CC=C)O,non-carcinogen
+48413773,C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl,non-carcinogen
+48413774,CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+],non-carcinogen
+48413775,CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC,non-carcinogen
+48413776,CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,non-carcinogen
+48413777,[Cl-].[Cl-].[Cl-].[Fe+3],non-carcinogen
+48413778,C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.[Fe+3],non-carcinogen
+48413779,CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3],non-carcinogen
+48413781,CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,non-carcinogen
+48413783,CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,non-carcinogen
+48413784,C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)C(F)(F)F,carcinogen
+48413785,[F-].[Na+],non-carcinogen
+48413786,C1=CC(=CC=C1C2=CC=C(C=C2)F)N,carcinogen
+48413789,C1=C(C(=O)NC(=O)N1)F,carcinogen
+48413790,CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl,non-carcinogen
+48413792,C=O,carcinogen
+48413795,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NNC=O,carcinogen
+48413797,C(=O)NN,carcinogen
+48413799,CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O,carcinogen
+48413801,C1=COC=C1,carcinogen
+48413802,C1=COC(=C1)C=O,carcinogen
+48413803,C1=COC(=C1)CO,carcinogen
+48413807,CC(C)(CCCCCCC(C)(C)CO)CO,non-carcinogen
+48413809,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-],carcinogen
+48413810,CC(=CCCC(=CCOC(=O)C)C)C,non-carcinogen
+48413812,CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O,non-carcinogen
+48413813,CC1=CC=CN2C1=NC3=C2N=C(C=C3)N,carcinogen
+48413814,C1=CC2=NC3=C(N2C=C1)N=C(C=C3)N,carcinogen
+48413817,C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N,non-carcinogen
+48413818,C(CC=O)CC=O,non-carcinogen
+48413821,C(C(CCl)O)O,non-carcinogen
+48413823,C1C(O1)CO,carcinogen
+48413827,CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na+].[Na+],non-carcinogen
+48413828,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=C5.[Na+],carcinogen
+48413830,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=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogen
+48413831,CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC,carcinogen
+48413834,C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl,carcinogen
+48413836,C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413837,C1CCCNCCC1,non-carcinogen
+48413839,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413840,C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl,carcinogen
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413841,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413845,C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl,non-carcinogen
+48413846,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,carcinogen
+48413847,C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl,non-carcinogen
+48413848,CC=CC=CC=O,carcinogen
+48413849,CN(C)C(=O)NC1CC2CC1C3C2CCC3,non-carcinogen
+48413850,C1N2CN3CN1CN(C2)C3,non-carcinogen
+48413851,C(N(CO)C1=NC(=NC(=N1)N(CO)CO)N(CO)CO)O,carcinogen
+48413853,CCCCCC=NN(C)C=O,carcinogen
+48413857,CCCCCCN(C(=O)N)N=O,carcinogen
+48413858,CCCCCCC1=C(C=C(C=C1)O)O,non-carcinogen
+48413859,C1=C(NC=N1)CC(C(=O)O)N.Cl,non-carcinogen
+48413861,NN,carcinogen
+48413862,NN.OS(=O)(=O)O,carcinogen
+48413863,C1=CC(=CC=C1C2=CSC(=N2)NN)N,carcinogen
+48413864,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NN,carcinogen
+48413865,C1=CC(=CC=C1C2=CSC(=N2)NN)[N+](=O)[O-],carcinogen
+48413868,C1=CC(=CC=C1C(=O)O)NN.Cl,carcinogen
+48413869,C1=CC=C(C=C1)NNC2=CC=CC=C2,carcinogen
+48413871,C(C(F)(F)F)(Cl)Cl,carcinogen
+48413872,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,non-carcinogen
+48413873,CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O,non-carcinogen
+48413875,C1=CC(=CC=C1O)O,carcinogen
+48413876,C1=CC=C(C=C1)COC2=CC=C(C=C2)O,non-carcinogen
+48413878,CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O,carcinogen
+48413881,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O,carcinogen
+48413884,CCNC(=O)N(CCO)N=O,carcinogen
+48413885,C(CO)N(C(=O)N)N=O,carcinogen
+48413888,C(CN(C(=O)N)N=O)CO,carcinogen
+48413889,C1=CC2=C(C(=C1)O)N=CC=C2,non-carcinogen
+48413890,C=CC(C1=CC2=C(C=C1)OCO2)O,carcinogen
+48413892,CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,carcinogen
+48413893,C1=CN(N=C1NC(=NCC(F)(F)F)N)CCCCC(=O)N,carcinogen
+48413894,CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl,non-carcinogen
+48413895,C(C(=O)O)NCC(=O)[O-].[Na+],non-carcinogen
+48413897,C1=CC=C2C(=C1)C(=CN2)CC(=O)O,non-carcinogen
+48413898,CC1(C2=C(C=CC(=C2)C3=NNC(=O)CC3)NC1=O)C,carcinogen
+48413900,CC(C1OCC(O1)CO)I,carcinogen
+48413902,C(I)(I)I,non-carcinogen
+48413903,CCN(CC)CCCNC(=O)CN1C(=C(C=N1)C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O,non-carcinogen
+48413904,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N,carcinogen
+48413905,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N.Cl,carcinogen
+48413907,CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C,carcinogen
+48413909,CC(C)COC(=O)C1=CC=C(C=C1)O,non-carcinogen
+48413910,CC(C)CON=O,carcinogen
+48413912,CC(C)C=O,non-carcinogen
+48413913,C(C(F)(F)F)(OC(F)F)Cl,non-carcinogen
+48413914,C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O,non-carcinogen
+48413915,COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3,carcinogen
+48413916,C1=CN=CC=C1C(=O)NN,carcinogen
+48413917,C1=CN=CC=C1C(=O)N,non-carcinogen
+48413918,C1=CN=CC=C1C(=O)O,non-carcinogen
+48413919,COC1=CC(=CNNC(=O)C2=CC=NC=C2)C=CC1=O,carcinogen
+48413920,CC1=CC(=O)CC(C1)(C)C,carcinogen
+48413921,C1CN(P(=O)(OC1)NCCCl)CCCl,carcinogen
+48413922,CC(=C)C=C,carcinogen
+48413923,CC(C)O,non-carcinogen
+48413924,CC(C)OC1=CC=C(C=C1)NC2=CC=CC=C2,non-carcinogen
+48413925,CC(C)OC(=O)NC1=CC(=CC=C1)Cl,non-carcinogen
+48413926,CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C,non-carcinogen
+48413927,CC(C)OC(=O)NC1=CC=CC=C1,non-carcinogen
+48413928,CC=CC1=CC2=C(C=C1)OCO2,non-carcinogen
+48413930,CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,non-carcinogen
+48413931,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,non-carcinogen
+48413933,C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48413935,C1=C(OC=C(C1=O)O)CO,carcinogen
+48413936,CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O,carcinogen
+48413938,CC(=O)O[Pb]OC(=O)C.O.O.O.O.[Pb].[Pb],carcinogen
+48413939,CN(C)C(=S)S[Pb]SC(=S)N(C)C,non-carcinogen
+48413941,CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl,non-carcinogen
+48413943,CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,non-carcinogen
+48413945,CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.Cl,non-carcinogen
+48413946,C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O,non-carcinogen
+48413947,CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3,non-carcinogen
+48413948,CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,carcinogen
+48413949,CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3,carcinogen
+48413950,CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C.Cl.Cl.Cl,carcinogen
+48413951,CC1=CC(=C2C(=C1O)C(=O)C34C5C6C(C3C(=O)C7=C(C8=C(C=C(C(=C8C(=O)C67C(C5O)C(=O)C4=C2O)O)C)O)O)O)O,carcinogen
+48413953,O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-],non-carcinogen
+48413954,CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC,non-carcinogen
+48413955,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,non-carcinogen
+48413956,C1=CC(=O)NNC1=O,non-carcinogen
+48413957,C(=C[O-])C=O.[Na+],carcinogen
+48413959,O.[O-]S(=O)(=O)[O-].[Mn+2],non-carcinogen
+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-carcinogen
+48413961,C(C(C(C(C(CO)O)O)O)O)O,non-carcinogen
+48413963,CC1=C(N=C2C(=C1)C3=CC=CC=C3N2)[NH3+].CC(=O)[O-],carcinogen
+48413964,CC1=CC2=C(C=CC=N2)C3=C1N(C(=N3)N)C,carcinogen
+48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,carcinogen
+48413967,CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,non-carcinogen
+48413968,C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl,carcinogen
+48413969,CC1CCC(C(C1)O)C(C)C,non-carcinogen
+48413971,C1=CC=C2C(=C1)NC(=S)S2,carcinogen
+48413972,C1=CC=C2C(=C1)N=C(S2)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2],non-carcinogen
+48413974,C1=NC2=C(N1)C(=S)N=CN2,non-carcinogen
+48413978,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC,non-carcinogen
+48413980,CC(=C)C#N,non-carcinogen
+48413981,CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2,non-carcinogen
+48413982,CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2,non-carcinogen
+48413983,CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2.Cl,carcinogen
+48413985,CN1C=CNC1=S,carcinogen
+48413986,CSCCC(C(=O)O)N,non-carcinogen
+48413987,CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,non-carcinogen
+48413988,COC1=C(C=CC(=C1)N)N=NC2=CC=CC=C2,non-carcinogen
+48413990,COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)N,carcinogen
+48413992,COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl,non-carcinogen
+48413993,COC1=CC=C(C=C1)O,carcinogen
+48413994,COC(C1=CC=CC=C1)C(=O)O,non-carcinogen
+48413995,COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,carcinogen
+48413996,CCN=[N+](C)[O-],carcinogen
+48413997,CBr,non-carcinogen
+48413998,CC(C)(C)OC,carcinogen
+48413999,COC(=O)N,carcinogen
+48414000,COC(=O)NN,non-carcinogen
+48414001,CC1=C(C=CC(=C1)Cl)OCC(=O)O,non-carcinogen
+48414002,CC(C)(C(=O)OC)OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,carcinogen
+48414003,CN1C=C(C(=O)C2=C1N=C(C=C2)C=CC3=CC=C(O3)[N+](=O)[O-])C(=O)[O-].[K+],carcinogen
+48414006,CN(C=O)N,carcinogen
+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-carcinogen
+48414010,CC(=C)C(=O)OC,non-carcinogen
+48414011,COS(=O)(=O)C,carcinogen
+48414012,CN(C(=N[N+](=O)[O-])N)N=O,carcinogen
+48414013,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-],carcinogen
+48414015,CN(C1=CC=C(C=C1)C=CC2=CC=NC3=CC=CC=C23)N=O,carcinogen
+48414016,CN(C(=O)C1=CC=CC=C1)N=O,carcinogen
+48414017,CN(C(=O)NCCCC(C(=O)O)N)N=O,carcinogen
+48414021,COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogen
+48414022,CN1CCCC1=O,carcinogen
+48414023,CNC1=NC=NC2=C1NC=N2,non-carcinogen
+48414024,CNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O,non-carcinogen
+48414026,CC(C)CC=NN(C)C=O,carcinogen
+48414027,CC1=CC(=C(C=C1)O)O,carcinogen
+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-carcinogen
+48414030,CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C.Cl,non-carcinogen
+48414031,C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N,carcinogen
+48414033,CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,carcinogen
+48414034,C(Cl)Cl,carcinogen
+48414035,CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C,carcinogen
+48414036,CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O,non-carcinogen
+48414037,C1=CC(=CC=C1CC2=CC=C(C=C2)N)N.Cl.Cl,carcinogen
+48414038,CCC(=NO)C,carcinogen
+48414039,COC1=C(C=C(C=C1)CC=C)OC,carcinogen
+48414042,CNN,carcinogen
+48414043,CN[NH3+].OS(=O)(=O)[O-],carcinogen
+48414045,CC1=NC=CN1,carcinogen
+48414046,CC1=CC=CC2=CC=CC=C12,non-carcinogen
+48414047,CC1=CC2=CC=CC=C2C=C1,non-carcinogen
+48414048,CN[N+](=O)[O-],carcinogen
+48414049,CN(CCCC(C1=CN=CC=C1)O)N=O,carcinogen
+48414050,CN(CCCC(=O)C1=CN=CC=C1)N=O,carcinogen
+48414052,CN(C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)N=O,carcinogen
+48414054,C=CC(=O)NCO,carcinogen
+48414055,COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl,carcinogen
+48414056,CC1=CC2=C(C=C1)N=CC=C2,non-carcinogen
+48414057,CC1=CC=CC2=C1N=CC=C2,non-carcinogen
+48414058,CC1=CC=C(C=C1)C=C,non-carcinogen
+48414060,CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C,non-carcinogen
+48414061,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],non-carcinogen
+48414062,CC1=NC=C(N1CCO)[N+](=O)[O-],carcinogen
+48414063,CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,non-carcinogen
+48414064,CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C,carcinogen
+48414065,C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogen
+48414067,CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O,non-carcinogen
+48414068,CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N,carcinogen
+48414069,O=[Mo](=O)=O,carcinogen
+48414070,CC(=O)NN,carcinogen
+48414071,C(C(=O)O)Cl,non-carcinogen
+48414073,C[As](=O)(O)O,non-carcinogen
+48414075,C(C(C(=O)[O-])N)C(=O)O.[Na+],non-carcinogen
+48414077,C(CC(=O)O)C(C(=O)[O-])N.[Na+],non-carcinogen
+48414078,C(CC(=O)[O-])C(=O)O.[Na+],non-carcinogen
+48414080,C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-].Cl,carcinogen
+48414082,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23,carcinogen
+48414083,CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O,carcinogen
+48414084,C1=CC=C2C=CC=CC2=C1,carcinogen
+48414085,C1=CC=C2C(=C1)C=CC=C2CC(=O)N,non-carcinogen
+48414086,C1=CC=C2C(=C1)C=CC=C2CC(=O)O,non-carcinogen
+48414087,C1=CC2=C(C=CC=C2N)C(=C1)N,carcinogen
+48414088,C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl,non-carcinogen
+48414089,C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4,non-carcinogen
+48414090,C1=CC=C2C(=C1)C=CC=C2NC(=S)N,non-carcinogen
+48414092,C1=CC=C2C=C(C=CC2=C1)N,carcinogen
+48414093,C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N,non-carcinogen
+48414094,CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O,non-carcinogen
+48414096,[Ni],non-carcinogen
+48414097,CC(=O)[O-].CC(=O)[O-].[Ni+2],non-carcinogen
+48414098,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2],non-carcinogen
+48414099,O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2],non-carcinogen
+48414100,C1=CC(=CN=C1)C(=O)N,non-carcinogen
+48414101,CN1CCCC1C2=CN=CC=C2,non-carcinogen
+48414102,CN1CCCC1C2=CN=CC=C2.Cl,non-carcinogen
+48414103,C1=CC(=CN=C1)C(=O)O,non-carcinogen
+48414104,C1=CC(=CN=C1)C(=O)NN,carcinogen
+48414107,CCNC(=O)NC1=NC=C(S1)[N+](=O)[O-],carcinogen
+48414108,[N+](=O)([O-])[O-].[Na+],non-carcinogen
+48414110,C(C(=O)O)N(CC(=O)O)CC(=O)O,carcinogen
+48414111,C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+],carcinogen
+48414112,N(=O)[O-].[Na+],carcinogen
+48414114,COC1=C(C=C(C=C1)[N+](=O)[O-])N,carcinogen
+48414115,C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N,carcinogen
+48414118,C1=CC2=NC=C(N2C=C1)C3=CC=C(O3)[N+](=O)[O-],carcinogen
+48414120,CC(=O)NCC1=NC(=NO1)C2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414121,CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414122,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC=N2,carcinogen
+48414123,CC(=O)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414124,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O,carcinogen
+48414126,CCC=C(CC)[N+](=O)[O-],carcinogen
+48414127,C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O,non-carcinogen
+48414129,C1=CC(=C(C=C1[N+](=O)[O-])N)N,non-carcinogen
+48414130,CC1=C(C=C(C=C1)[N+](=O)[O-])N,carcinogen
+48414131,C1CC2=CC=CC3=C(C=CC1=C23)[N+](=O)[O-],carcinogen
+48414132,C1=CC(=CC=C1N)[N+](=O)[O-],non-carcinogen
+48414133,COC1=CC=CC=C1[N+](=O)[O-],carcinogen
+48414134,C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O,non-carcinogen
+48414135,C1=CC=C(C=C1)[N+](=O)[O-],carcinogen
+48414136,C1=CC2=C(C=C1[N+](=O)[O-])NC=N2,carcinogen
+48414140,CC[N+](=O)[O-],non-carcinogen
+48414141,C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl,carcinogen
+48414142,C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-],carcinogen
+48414143,C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414144,C1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-],carcinogen
+48414148,C[N+](=O)[O-],carcinogen
+48414149,C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-],non-carcinogen
+48414151,CCC[N+](=O)[O-],non-carcinogen
+48414152,CC(C)[N+](=O)[O-],non-carcinogen
+48414153,C(C[N+](=O)[O-])C(=O)O,non-carcinogen
+48414154,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-],carcinogen
+48414155,C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N=C1,non-carcinogen
+48414156,C1=CC2=C(C(=C1)[N+](=O)[O-])N=CC=C2,carcinogen
+48414158,C(CC(F)(F)F)CN(CCCC(F)(F)F)N=O,carcinogen
+48414159,CC1CN(C(=O)NC1=O)N=O,non-carcinogen
+48414160,C1CN(C(=O)NC1=O)N=O,carcinogen
+48414161,CC(CN(CC(CO)O)N=O)O,carcinogen
+48414162,CC(=O)CN(CC(CO)O)N=O,carcinogen
+48414165,C(CCl)NC(=O)N(CCO)N=O,carcinogen
+48414167,CC(CN(C(=O)NCCCl)N=O)O,carcinogen
+48414168,CC(CN(CCO)N=O)O,carcinogen
+48414171,CCCCCCCCCCCCN(C)N=O,carcinogen
+48414174,CN(CCC1=CC=CC=C1)N=O,carcinogen
+48414175,CCCCCCCCCCCCCCN(C)N=O,carcinogen
+48414176,CCCCCCCCCCN(C)N=O,carcinogen
+48414177,CN(C(=O)N)N=O,carcinogen
+48414178,C1COC(=O)N1N=O,carcinogen
+48414179,CC(=O)CN(CCO)N=O,carcinogen
+48414181,C1CN(CC=C1)N=O,carcinogen
+48414182,CCN(CC(F)(F)F)N=O,carcinogen
+48414184,CC1CN(CC(N1C)C)N=O,carcinogen
+48414185,C=CCN(CC(CO)O)N=O,carcinogen
+48414186,CC(CN(CC=C)N=O)O,carcinogen
+48414187,CC(=O)CN(CC=C)N=O,carcinogen
+48414188,C=CCN(CCO)N=O,carcinogen
+48414189,CCCCCN(C(=O)OCC)N=O,carcinogen
+48414190,C1CCN(C(C1)C2=CN=CC=C2)N=O,carcinogen
+48414192,CC(CN(CC(C)O)N=O)O,carcinogen
+48414193,CC(=O)CN(CC(=O)C)N=O,carcinogen
+48414194,C(C(F)(F)F)N(CC(F)(F)F)N=O,non-carcinogen
+48414195,CN(C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3)N=O,non-carcinogen
+48414196,CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O,non-carcinogen
+48414197,CCCCN(CCCC)N=O,carcinogen
+48414198,C(CO)N(CCO)N=O,carcinogen
+48414199,CCN(CC)N=O,carcinogen
+48414200,CN(C)N=O,carcinogen
+48414201,C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O,carcinogen
+48414202,C1=CC=C(C=C1)NC2=CC=C(C=C2)N=O,carcinogen
+48414203,CCCN(CCC)N=O,carcinogen
+48414205,C1CCCCCCN(CCCCC1)N=O,carcinogen
+48414206,CC(C(C1=CC=CC=C1)O)N(C)N=O,carcinogen
+48414207,CCN(C)N=O,carcinogen
+48414208,CCN(C(=O)OCC)N=O,carcinogen
+48414210,C1CCCN(CCC1)N=O,carcinogen
+48414211,C1CCCN(CC1)N=O,carcinogen
+48414212,C1C(=O)NC(=O)N1N=O,carcinogen
+48414213,C1C(CN(C1C(=O)O)N=O)O,non-carcinogen
+48414214,C(C(=O)O)N(CC(=O)O)N=O,non-carcinogen
+48414216,CN(CC(CO)O)N=O,carcinogen
+48414217,CN(CCO)N=O,carcinogen
+48414218,CN(CCCO)N=O,carcinogen
+48414219,CC(CN(C)N=O)O,carcinogen
+48414220,CC(=O)CN(C)N=O,carcinogen
+48414221,CC1=CC=C(C=C1)S(=O)(=O)OCCN(C)N=O,carcinogen
+48414225,CN(C1=CC=CC=C1)N=O,carcinogen
+48414226,COC(=O)C(C1CCCCN1N=O)C2=CC=CC=C2,non-carcinogen
+48414227,CCCCCCCCCCCN(C)N=O,carcinogen
+48414228,C1COCCN1N=O,carcinogen
+48414229,C1CC(N(C1)N=O)C2=CN=CC=C2,carcinogen
+48414230,C1CC(N(C1)N=O)C2=C[N+](=CC=C2)[O-],carcinogen
+48414231,C1CCN(C(C1)C(=O)O)N=O,non-carcinogen
+48414232,C1CN(CCN1)N=O,carcinogen
+48414233,C1CCN(CC1)N=O,carcinogen
+48414234,C1CC(N(C1)N=O)C(=O)O,non-carcinogen
+48414235,C1CCN(C1)N=O,carcinogen
+48414236,CC1N(C(SC(S1)C)C)N=O,carcinogen
+48414237,C1CSCCN1N=O,carcinogen
+48414238,CC1=CC=CC=C1N=O,carcinogen
+48414239,CC1=CC=CC=C1[N+](=O)[O-],carcinogen
+48414241,N#[N+][O-],non-carcinogen
+48414243,C1=C(C(=C(C(=C1Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br,carcinogen
+48414244,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,non-carcinogen
+48414246,CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C,carcinogen
+48414247,C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2,non-carcinogen
+48414248,CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl,carcinogen
+48414249,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,non-carcinogen
+48414252,CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+],non-carcinogen
+48414254,CC1=C(SSC1=S)C2=NC=CN=C2,non-carcinogen
+48414255,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,carcinogen
+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-carcinogen
+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-carcinogen
+48414260,CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C,carcinogen
+48414262,CNC(=O)ON=C(C(=O)N(C)C)SC,non-carcinogen
+48414263,C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,carcinogen
+48414264,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2=O,carcinogen
+48414266,CC(=O)CN(C(=O)NCCCl)N=O,carcinogen
+48414267,CC(=O)CN(C(=O)N)N=O,carcinogen
+48414269,CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl,non-carcinogen
+48414270,C1=CC(=CC=C1N)OC2=CC=C(C=C2)N,carcinogen
+48414271,C1COCCN1C(=S)SN2CCOCC2,carcinogen
+48414272,C1COCCN1SC2=NC3=CC=CC=C3S2,non-carcinogen
+48414273,CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C,carcinogen
+48414274,CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl,non-carcinogen
+48414276,CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN(C)CC2=CC=CC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])F)C(=O)OC.Cl,non-carcinogen
+48414277,CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogen
+48414279,CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+],non-carcinogen
+48414280,COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,carcinogen
+48414281,C(C(Cl)(Cl)Cl)(Cl)Cl,carcinogen
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogen
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogen
+48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogen
+48414286,C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-],non-carcinogen
+48414287,CCCCC=NN(C)C=O,carcinogen
+48414289,CCCCCNN.Cl,carcinogen
+48414291,C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(=CC(=O)O)C(=O)O,non-carcinogen
+48414292,CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C,carcinogen
+48414293,CCOC1=CC=C(C=C1)NC(=O)C,carcinogen
+48414294,CC1=CC(=O)N(N1C)C2=CC=CC=C2,carcinogen
+48414295,C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl,carcinogen
+48414296,CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C,carcinogen
+48414298,C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl,non-carcinogen
+48414299,CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,carcinogen
+48414300,CCC1(C(=O)NC(=NC1=O)[O-])C2=CC=CC=C2.[Na+],carcinogen
+48414301,C1=CC=C(C=C1)O,non-carcinogen
+48414302,C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,carcinogen
+48414303,C1=CC=C2C(=C1)NC3=CC=CC=C3S2,non-carcinogen
+48414304,CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl,carcinogen
+48414306,C1=CC=C(C=C1)N=C=S,non-carcinogen
+48414307,CC1=NN(C(=O)C1)C2=CC=CC=C2,non-carcinogen
+48414308,C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2,non-carcinogen
+48414309,C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl,non-carcinogen
+48414310,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,carcinogen
+48414311,C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2,non-carcinogen
+48414312,C1=CC=C(C=C1)NC(=S)N,non-carcinogen
+48414313,C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32,carcinogen
+48414314,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,carcinogen
+48414315,C1=CC(=CC(=C1)N)N,non-carcinogen
+48414316,C1=CC(=CC=C1N)N,non-carcinogen
+48414317,C1=CC(=CC(=C1)N)N.Cl.Cl,non-carcinogen
+48414318,C1=CC=C(C(=C1)N)N.Cl.Cl,carcinogen
+48414319,C1=CC(=CC=C1N)N.Cl.Cl,non-carcinogen
+48414320,CNCC(C1=CC(=CC=C1)O)O.Cl,non-carcinogen
+48414322,C1=CC=C(C=C1)CCNN.OS(=O)(=O)O,carcinogen
+48414323,C1C(O1)COC2=CC=CC=C2,carcinogen
+48414326,C1=CC=C(C=C1)NN.Cl,carcinogen
+48414327,CC(CC1=CC=CC=C1)NN.Cl,non-carcinogen
+48414328,CC(=O)O[Hg]C1=CC=CC=C1,non-carcinogen
+48414330,C1=CC=C(C=C1)C2=CC=C(C=C2)O,non-carcinogen
+48414331,C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+],carcinogen
+48414333,CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N.Cl,carcinogen
+48414335,CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl,non-carcinogen
+48414336,P,non-carcinogen
+48414337,C1=CC=C(C(=C1)C(=O)N)C(=O)N,non-carcinogen
+48414338,C1=CC=C2C(=C1)C(=O)OC2=O,non-carcinogen
+48414339,C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N,non-carcinogen
+48414340,CC(CN(C)C1=NN=C(C=C1)NN)O.Cl.Cl,non-carcinogen
+48414341,CCC1C(COC1=O)CC2=CN=CN2C,non-carcinogen
+48414342,CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O,non-carcinogen
+48414343,C1CNCCN1,non-carcinogen
+48414344,C1CCNCC1,non-carcinogen
+48414345,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,carcinogen
+48414345,CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,carcinogen
+48414348,CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl,non-carcinogen
+48414350,CC1(COC1=O)C,carcinogen
+48414352,C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br,carcinogen
+48414355,CCCCCCCCCC1=CC=C(C=C1)OCCOCCO,non-carcinogen
+48414356,CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO,non-carcinogen
+48414357,C=CC1=CC=CC=[N+]1[O-],non-carcinogen
+48414358,C(=O)(O)[O-].[K+],carcinogen
+48414359,[Cl-].[K+],non-carcinogen
+48414360,[K+].[I-],carcinogen
+48414361,CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O,non-carcinogen
+48414362,C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O,non-carcinogen
+48414363,C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4,non-carcinogen
+48414364,C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2,non-carcinogen
+48414367,CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C,non-carcinogen
+48414368,CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+],non-carcinogen
+48414369,CC1=CC=CC=C1OCC(CNCCN2C=C(C(=O)NC2=O)C)O.Cl,non-carcinogen
+48414370,CCC1(C(=O)NCNC1=O)C2=CC=CC=C2,carcinogen
+48414373,CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl,carcinogen
+48414375,CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl,non-carcinogen
+48414376,CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O,non-carcinogen
+48414377,CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O.Cl,non-carcinogen
+48414378,C1COS(=O)(=O)C1,carcinogen
+48414379,CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,non-carcinogen
+48414380,C1COC1=O,carcinogen
+48414381,CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl,non-carcinogen
+48414382,CCCCN(CC)C(=O)SCCC,non-carcinogen
+48414383,CCCN(C=O)N,carcinogen
+48414384,CCCOC(=O)C1=CC(=C(C(=C1)O)O)O,non-carcinogen
+48414385,CCCOC(=O)C1C(CC2=CC3=C(C=C2C1C(=O)OCCC)OCO3)C,non-carcinogen
+48414387,CCCN(C(=O)N)N=O,carcinogen
+48414388,CC=C,non-carcinogen
+48414389,CC(CO)O,non-carcinogen
+48414390,CC(COC(C)(C)C)O,carcinogen
+48414391,CC1CO1,carcinogen
+48414392,CCCNN.Cl,carcinogen
+48414393,CCCC1=CC(=O)NC(=S)N1,carcinogen
+48414394,CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=CC=C3,non-carcinogen
+48414399,C1=CN=C(C=N1)C(=O)N,non-carcinogen
+48414400,C1=CC=NC=C1,carcinogen
+48414401,CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O,carcinogen
+48414402,CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl,non-carcinogen
+48414403,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,carcinogen
+48414404,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O,non-carcinogen
+48414406,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl,non-carcinogen
+48414408,CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl,non-carcinogen
+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+],carcinogen
+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-carcinogen
+48414411,CC1=CC(=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32)[N+](=O)[O-],carcinogen
+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-carcinogen
+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+],carcinogen
+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],carcinogen
+48414415,C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=CC=CC=C43.[Na+],non-carcinogen
+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+],carcinogen
+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-carcinogen
+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-carcinogen
+48414421,C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO,non-carcinogen
+48414422,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,carcinogen
+48414423,C1=CC(=CC(=C1)O)O,non-carcinogen
+48414424,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,non-carcinogen
+48414425,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C,carcinogen
+48414426,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C,non-carcinogen
+48414428,CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.Cl,non-carcinogen
+48414429,CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O,carcinogen
+48414431,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,carcinogen
+48414432,CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl,non-carcinogen
+48414433,C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl,carcinogen
+48414434,CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC,non-carcinogen
+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-carcinogen
+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-carcinogen
+48414437,C1=CC=C2C(=C1)C(=O)NS2(=O)=O,non-carcinogen
+48414440,C=CCC1=CC2=C(C=C1)OCO2,carcinogen
+48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O,carcinogen
+48414444,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br,non-carcinogen
+48414448,CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C,non-carcinogen
+48414450,S=[Se],carcinogen
+48414452,CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl,non-carcinogen
+48414453,C1OC2=C(O1)C=C(C=C2)O,carcinogen
+48414454,CCNC1=NC(=NC(=N1)Cl)NCC,non-carcinogen
+48414455,C(=O)(O)[O-].[Na+],non-carcinogen
+48414456,C1=C(C=C(C(=C1Cl)[O-])SC2=CC(=CC(=C2[O-])Cl)Cl)Cl.[Na+].[Na+],non-carcinogen
+48414457,[Na+].[Cl-],non-carcinogen
+48414458,[O-]Cl=O.[Na+],non-carcinogen
+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-carcinogen
+48414460,CCN(CC)C(=S)[S-].O.O.O.[Na+],non-carcinogen
+48414461,[O-]Cl.[Na+],non-carcinogen
+48414462,[O-]P(=O)=O.[Na+],non-carcinogen
+48414463,CC=CC=CC(=O)O,non-carcinogen
+48414464,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl,non-carcinogen
+48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O,carcinogen
+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-carcinogen
+48414469,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogen
+48414470,CC1(C(=C)C2(C(C1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C,carcinogen
+48414471,C=CC1=CC=CC=C1,carcinogen
+48414472,C1=CC=C(C=C1)C=C[N+](=O)[O-],non-carcinogen
+48414473,C1C(O1)C2=CC=CC=C2,carcinogen
+48414474,C1CC(=O)OC1=O,non-carcinogen
+48414475,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O,non-carcinogen
+48414476,C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,non-carcinogen
+48414477,CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C,non-carcinogen
+48414478,CCN(CC)C(=S)SCC(=C)Cl,carcinogen
+48414479,CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C,carcinogen
+48414481,CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N,non-carcinogen
+48414482,[O-]S(=O)S(=O)(=O)[O-].[K+].[K+],non-carcinogen
+48414483,C1C=CCS1(=O)=O,non-carcinogen
+48414486,CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O,non-carcinogen
+48414487,CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O,carcinogen
+48414488,CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C,carcinogen
+48414489,COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC,non-carcinogen
+48414490,CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O,non-carcinogen
+48414491,CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,carcinogen
+48414494,C(CS(=O)(=O)O)N,non-carcinogen
+48414495,C1CC(OC1)N2C=C(C(=O)NC2=O)F,non-carcinogen
+48414496,C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogen
+48414497,C(C=CCl)Cl,carcinogen
+48414497,C(C=CCl)Cl,carcinogen
+48414499,CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3,non-carcinogen
+48414501,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N.Cl.Cl.Cl.Cl,carcinogen
+48414502,COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl,non-carcinogen
+48414503,C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl,non-carcinogen
+48414504,C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl,carcinogen
+48414505,C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,non-carcinogen
+48414506,C(C(Cl)(Cl)Cl)Cl,carcinogen
+48414507,C(C(Cl)Cl)(Cl)Cl,carcinogen
+48414508,C(=C(Cl)Cl)(Cl)Cl,carcinogen
+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-carcinogen
+48414511,CCN(CC)C(=S)SSC(=S)N(CC)CC,non-carcinogen
+48414514,C(=C(F)F)(F)F,carcinogen
+48414516,CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O,non-carcinogen
+48414517,C1CCOC1,carcinogen
+48414519,C(O)[P+](CO)(CO)CO.[Cl-],non-carcinogen
+48414520,C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-],non-carcinogen
+48414521,CN(C)C(=S)SSC(=S)N(C)C,non-carcinogen
+48414522,CN(C)C(=S)SC(=S)N(C)C,non-carcinogen
+48414523,C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],carcinogen
+48414524,CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2,non-carcinogen
+48414525,CN1C2=C(C(=O)N(C1=O)C)NC=N2,non-carcinogen
+48414526,C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,non-carcinogen
+48414527,CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O,non-carcinogen
+48414528,C1CN1P(=S)(N2CC2)N3CC3,carcinogen
+48414529,CC(=S)N,carcinogen
+48414530,CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O,non-carcinogen
+48414531,C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl,non-carcinogen
+48414532,C(#N)[S-].[Na+],non-carcinogen
+48414533,C1=CC(=CC=C1N)SC2=CC=C(C=C2)N,carcinogen
+48414535,C(=S)(N)NN,non-carcinogen
+48414536,C1=CNC(=S)NC1=O,carcinogen
+48414538,CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O,non-carcinogen
+48414539,CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl,non-carcinogen
+48414540,[Cl-].[Cl-].[Sn+2],non-carcinogen
+48414541,O=[Ti]=O,non-carcinogen
+48414542,C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O.O=[Ti].[K+].[K+],non-carcinogen
+48414543,C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4],non-carcinogen
+48414545,CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C,non-carcinogen
+48414547,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2,non-carcinogen
+48414548,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,non-carcinogen
+48414549,CC1=CC=CC=C1,carcinogen
+48414550,CC1=C(C=C(C=C1)N=C=O)N=C=O,carcinogen
+48414553,CC1=CC=CC=C1N.Cl,carcinogen
+48414554,CC1=CC=C(C=C1)N.Cl,carcinogen
+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-carcinogen
+48414557,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,carcinogen
+48414562,C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N,carcinogen
+48414563,C(Br)(Br)Br,carcinogen
+48414564,CCCCOP(=O)(OCCCC)OCCCC,carcinogen
+48414566,C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl)[N+](=O)[O-],non-carcinogen
+48414567,C(C(F)(Cl)Cl)(F)(F)Cl,non-carcinogen
+48414568,C(=O)(C(Cl)(Cl)Cl)O,carcinogen
+48414569,C1=C(C=C(C(=C1Cl)N)Cl)Cl,carcinogen
+48414570,C(C(Cl)Cl)Cl,carcinogen
+48414571,CC(Cl)(Cl)Cl,non-carcinogen
+48414572,C(=C(Cl)Cl)Cl,carcinogen
+48414572,C(=C(Cl)Cl)Cl,carcinogen
+48414574,C(F)(Cl)(Cl)Cl,non-carcinogen
+48414575,C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl,carcinogen
+48414576,C1=C(C=C(C(=C1Cl)O)Cl)Cl,carcinogen
+48414577,CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl,non-carcinogen
+48414578,C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,non-carcinogen
+48414580,C(C(CCl)Cl)Cl,carcinogen
+48414581,CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C,non-carcinogen
+48414582,C(CO)N(CCO)CCO,carcinogen
+48414584,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC(=O)C(F)(F)F,carcinogen
+48414585,CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],carcinogen
+48414587,CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C,non-carcinogen
+48414588,CC1=CC(=C(C=C1C)N)C,carcinogen
+48414589,CC1=CC(=C(C=C1C)N)C.Cl,carcinogen
+48414590,CC1=CC(=C(C(=C1)C)N)C.Cl,carcinogen
+48414595,CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-],carcinogen
+48414596,C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],non-carcinogen
+48414597,C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-],carcinogen
+48414598,CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,non-carcinogen
+48414599,C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O,non-carcinogen
+48414600,CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl,non-carcinogen
+48414601,C(CCl)OP(=O)(OCCCl)OCCCl,carcinogen
+48414603,C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,carcinogen
+48414604,C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,carcinogen
+48414608,CC1=C(N=C(C2=C1NC3=CC=CC=C32)C)N.CC(=O)O,carcinogen
+48414609,CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,carcinogen
+48414611,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogen
+48414612,[O-][W](=O)(=O)[O-].[Na+].[Na+],non-carcinogen
+48414614,COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O,non-carcinogen
+48414615,CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.CC(C(=O)O)O,non-carcinogen
+48414616,C1=CNC(=O)NC1=O,carcinogen
+48414617,CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC,non-carcinogen
+48414618,C(=O)(N)N,non-carcinogen
+48414619,CCOC(=O)N,carcinogen
+48414620,[O-]S(=O)(=O)[O-].O=[V+2],non-carcinogen
+48414621,CN(C)C(=S)SSC(=S)N(C)C,non-carcinogen
+48414623,CC(=O)OC=C,carcinogen
+48414624,C=CBr,carcinogen
+48414625,C=COC(=O)N,carcinogen
+48414626,C=CCl,carcinogen
+48414627,C=CF,carcinogen
+48414628,CC1=CC=CC(=C1)C=C,non-carcinogen
+48414630,C=C(Cl)Cl,carcinogen
+48414631,C=C(F)F,non-carcinogen
+48414632,C=CN1CCCC1=O,carcinogen
+48414633,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+],carcinogen
+48414634,C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO,non-carcinogen
+48414635,CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl,non-carcinogen
+48414637,CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)C.Cl,non-carcinogen
+48414639,CC1=CC(=CC=C1)C,carcinogen
+48414639,CC1=CC(=CC=C1)C,carcinogen
+48414642,CC1=CC(=C(C=C1)C)N.Cl,carcinogen
+48414643,CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1,carcinogen
+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-carcinogen
+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-carcinogen
+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-carcinogen
+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-carcinogen
+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-carcinogen
+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-carcinogen
+48414651,C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO,non-carcinogen
+48414652,CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C.C(=CC(=O)O)C(=O)O,non-carcinogen
+48414653,CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O,carcinogen
+48414655,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2],non-carcinogen
+48414656,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2],non-carcinogen
+48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],carcinogen
+48414660,[B-](F)(F)(F)F.C1=CC=C(C=C1)[N+]#N,non-carcinogen
+48414662,CN(C)CCN(C)N=O,carcinogen
+48414663,CC1CN(CC(O1)C)N=O,carcinogen
+48414665,CCOC(=O)N(C)N=O,carcinogen
+48414666,C1COCN1N=O,carcinogen
+48414667,C1=CC=C(C=C1)CCN(C(=O)N)N=O,carcinogen
+48414669,[B-](F)(F)(F)F.[Na+],non-carcinogen
+48414670,CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)NC(=O)C,non-carcinogen
+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-carcinogen
+48414672,C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-],carcinogen
diff --git a/data/Carcinogenicity-Rodents.json b/data/Carcinogenicity-Rodents.json
new file mode 100644 (file)
index 0000000..92caeb7
--- /dev/null
@@ -0,0 +1 @@
+{"species":"Rodents","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/rest/pug/assay/aid/1205","qmrf":null,"warnings":["Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored."]}
diff --git a/lib/download.rb b/lib/download.rb
new file mode 100644 (file)
index 0000000..9e30790
--- /dev/null
@@ -0,0 +1,55 @@
+module OpenTox
+
+  class Download
+
+    def self.pubchem_classification aid: , active: , inactive: , species: , endpoint:, qmrf: nil
+      aid_url = File.join PUBCHEM_URI, "assay/aid/#{aid}"
+      
+      # Get assay data in chunks
+      # Assay record retrieval is limited to 10000 SIDs
+      # https://pubchemdocs.ncbi.nlm.nih.gov/pug-rest-tutorial$_Toc458584435
+      list = JSON.parse(RestClientWrapper.get(File.join aid_url, "sids/JSON?list_return=listkey").to_s)["IdentifierList"]
+      listkey = list["ListKey"]
+      size = list["Size"]
+      start = 0
+      csv = []
+      while start < size
+        url = File.join aid_url, "CSV?sid=listkey&listkey=#{listkey}&listkey_start=#{start}&listkey_count=10000"
+        csv += CSV.parse(RestClientWrapper.get(url).to_s).select{|r| r[0].match /^\d/} # discard header rows
+        start += 10000
+      end
+      warnings = []
+      name = endpoint+"-"+species
+      table = [["SID","SMILES",name]]
+      csv.each_slice(100) do |slice| # get SMILES in chunks
+        cids = slice.collect{|s| s[2]}
+        pubchem_cids = []
+        JSON.parse(RestClientWrapper.get(File.join(PUBCHEM_URI,"compound/cid/#{cids.join(",")}/property/CanonicalSMILES/JSON")).to_s)["PropertyTable"]["Properties"].each do |prop|
+          i = cids.index(prop["CID"].to_s)
+          value = slice[i][3]
+          if value == "Active"
+            table << [slice[i][1].to_s,prop["CanonicalSMILES"],active]
+            pubchem_cids << prop["CID"].to_s
+          elsif value == "Inactive"
+            table << [slice[i][1].to_s,prop["CanonicalSMILES"],inactive]
+            pubchem_cids << prop["CID"].to_s
+          else
+            warnings << "Ignoring CID #{prop["CID"]}/ SMILES #{prop["CanonicalSMILES"]}, because PubChem activity is '#{value}'."
+          end
+        end
+        (cids-pubchem_cids).each { |cid| warnings << "Could not retrieve SMILES for CID '#{cid}', all entries are ignored." }
+      end
+      File.open(File.join(File.dirname(__FILE__),"..","data",name+".csv"),"w+"){|f| f.puts table.collect{|row| row.join(",")}.join("\n")}
+      meta = {
+        :species => species,
+        :endpoint => endpoint,
+        :source => aid_url,
+        :qmrf => qmrf,
+        :warnings => warnings
+      }
+      File.open(File.join(File.dirname(__FILE__),"..","data",name+".json"),"w+"){|f| f.puts meta.to_json}
+    end
+
+  end
+
+end
index 69a6f15..6f14f67 100644 (file)
@@ -97,5 +97,6 @@ CLASSES = ["Feature","Substance","Dataset","CrossValidation","LeaveOneOutValidat
   "train-test-validation.rb",
   "leave-one-out-validation.rb",
   "crossvalidation.rb",
+  "download.rb"
   #"import.rb",
 ].each{ |f| require_relative f }
diff --git a/test/download.rb b/test/download.rb
new file mode 100644 (file)
index 0000000..9fd0f40
--- /dev/null
@@ -0,0 +1,22 @@
+require_relative "setup.rb"
+
+class DownloadTest < MiniTest::Test
+
+  def test_pubchem_classification
+    Download.pubchem_classification aid: 1191, active: "carcinogen", inactive: "non-carcinogen", species: "Hamster", endpoint: "Carcinogen"
+    csv = File.join(File.dirname(__FILE__),"..","data","Carcinogen-Hamster.csv")
+    meta_file = File.join(File.dirname(__FILE__),"..","data","Carcinogen-Hamster.json")
+    assert File.exists?(csv)
+    table = CSV.read csv
+    assert_equal 87, table.size
+    assert_equal ["48413129", "CC=O", "carcinogen"], table[1]
+    meta = JSON.parse(File.read(meta_file))
+    assert_equal "Hamster", meta["species"]
+    assert_equal 1, meta["warnings"].size
+    FileUtils.rm(csv)
+    FileUtils.rm(meta_file)
+  end
+
+end
+
+
index 4842a18..59677cb 100644 (file)
@@ -50,25 +50,81 @@ class UseCasesTest < MiniTest::Test
   end
 
   def test_public_models
-    skip
+    #skip
+    # TODO clean mongo
+    # PubChem Classification
+    [
+      {
+        :aid => 1205,
+        :species => "Rodents",
+        :endpoint => "Carcinogenicity",
+        :qmrf => {:group => "QMRF 4.12. Carcinogenicity", :name => "OECD 451 Carcinogenicity Studies"}
+      },{
+        :aid => 1208,
+        :species => "Rat",
+        :endpoint => "Carcinogenicity",
+        :qmrf => {:group => "QMRF 4.12. Carcinogenicity", :name => "OECD 451 Carcinogenicity Studies"}
+      },{
+        :aid => 1199,
+        :species => "Mouse",
+        :endpoint => "Carcinogenicity",
+        :qmrf => {:group => "QMRF 4.12. Carcinogenicity", :name => "OECD 451 Carcinogenicity Studies"}
+      }
+    ].each do |assay|
+      Download.pubchem_classification aid: assay[:aid], species: assay[:species], endpoint: assay[:endpoint], active: "carcinogen", inactive: "non-carcinogen", qmrf: qmrf
+    end
+
 =begin
-    #classification
-    aids = [
-      1205, #Rodents (multiple species/sites)
-      1208, # rat carc
-      1199 # mouse
-      # Mutagenicity
+    # Mutagenicity
+    kazius = Dataset.from_sdf_file "#{DATA_DIR}/cas_4337.sdf"
+    hansen = Dataset.from_csv_file "#{DATA_DIR}/hansen.csv"
+    efsa = Dataset.from_csv_file "#{DATA_DIR}/efsa.csv"
+    datasets = [kazius,hansen,efsa]
+    map = {"1" => "mutagen", "0" => "nonmutagen"}
+    training_dataset = Dataset.merge datasets: datasets, features: datasets.collect{|d| d.bioactivity_features.first}, value_maps: [nil,map,map], keep_original_features: false, remove_duplicates: true
+    # rename merged feature
+    training_dataset.merged_features.first.name = "Mutagenicity"
+    training_dataset.merged_features.first.save
+    Model::Validation.from_dataset training_dataset: training_dataset, prediction_feature: training_dataset.merged_features.first, species: "Salmonella typhimurium", endpoint: "Mutagenicity"
+    
+    # Blood Brain Barrier Penetration
+    bbb = Dataset.from_csv_file "#{DATA_DIR}/bbb.csv"
+    Model::Validation.from_dataset training_dataset: bbb, prediction_feature: bbb.bioactivity_features.first, species: "Human", endpoint: "Blood Brain Barrier Penetration"
 
+    # PubChem Regression
+    # TODO transformations
+    [
+      {
+        :aid => 1195,
+        :species => "Human",
+        :endpoint => "Maximum Recommended Daily Dose"
+      },{
+        :aid => 1208,
+        :species => "Rat (TD50)",
+        :endpoint => "Carcinogenicity"
+      },{
+        :aid => 1199,
+        :species => "Mouse (TD50)",
+        :endpoint => "Carcinogenicity"
+      },{
+        :aid => 1188,
+        :species => "Fathead minnow",
+        :endpoint => "Acute Toxicity"
+      }
+    ].each do |assay|
+      Model::Validation.from_pubchem_aid aid: assay[:aid], species: assay[;species], endpoint: assay[:endpoint], regression:true
+    end
 
-      1195 #MRDD
-      1188 #FHM
-      1208, # rat carc td50
-      1199 # mouse td50
-    
     # daphnia
-    # Blood Brain Barrier Penetration
-    # Lowest observed adverse effect level (LOAEL)
+    daphnia = Dataset.from_csv_file "#{DATA_DIR}/daphnia.csv"
+    Model::Validation.from_dataset training_dataset: daphnia, prediction_feature: daphnia.bioactivity_features.first, species: "Daphnia magna", endpoint: "Acute toxicity"
 
+    # LOAEL
+    loael = Dataset.from_csv_file "#{DATA_DIR}/loael.csv"
+    Model::Validation.from_dataset training_dataset: loael, prediction_feature: loael.bioactivity_features.first, species: "Rat", endpoint: "Lowest observed adverse effect level (LOAEL)"
+=end
+
+=begin
       # 1204  estrogen receptor
       # 1259408, # GENE-TOX
       # 1159563 HepG2 cytotoxicity assay