From 0882c2cd0de934d7377fc9d08c306be98612c88a Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Fri, 16 Nov 2018 18:42:42 +0100 Subject: real datasets for testing, test data cleanup, Daphnia import, upper and lower similarity thresholds --- data/Acute_toxicity-Daphnia_magna.csv | 1094 +++++++-------- data/Carcinogenicity-Mouse.csv | 1956 +++++++++++++-------------- data/Carcinogenicity-Rat.csv | 2390 ++++++++++++++++----------------- data/Carcinogenicity-Rodents.csv | 2236 +++++++++++++++--------------- data/parts/toxicity_data.xlsx | Bin 0 -> 67506 bytes 5 files changed, 3838 insertions(+), 3838 deletions(-) create mode 100644 data/parts/toxicity_data.xlsx (limited to 'data') diff --git a/data/Acute_toxicity-Daphnia_magna.csv b/data/Acute_toxicity-Daphnia_magna.csv index 8613927..ba84cca 100644 --- a/data/Acute_toxicity-Daphnia_magna.csv +++ b/data/Acute_toxicity-Daphnia_magna.csv @@ -1,547 +1,547 @@ -SMILES,-log[LC50_mmol/L] -BrC(Br)Br,0.7400000000000002 -BrC=C(Br)Br,1.33 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b/data/Carcinogenicity-Mouse.csv index c297f54..197fb77 100644 --- a/data/Carcinogenicity-Mouse.csv +++ b/data/Carcinogenicity-Mouse.csv @@ -1,979 +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 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-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 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-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 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-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 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+48414656,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2],non-carcinogenic +48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],non-carcinogenic +48414658,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],non-carcinogenic +48414659,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Zr+4],non-carcinogenic diff --git a/data/Carcinogenicity-Rat.csv b/data/Carcinogenicity-Rat.csv index 5bf782e..1004509 100644 --- a/data/Carcinogenicity-Rat.csv +++ b/data/Carcinogenicity-Rat.csv @@ -1,1196 +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 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-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 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-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 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-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 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-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 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