From 6e23be652ad90c747aaccf15258bdaa4458185a4 Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Tue, 13 Nov 2018 14:32:09 +0100 Subject: public dataset download --- data/parts/efsa.csv | 695 ++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 695 insertions(+) create mode 100644 data/parts/efsa.csv (limited to 'data/parts/efsa.csv') diff --git a/data/parts/efsa.csv b/data/parts/efsa.csv new file mode 100644 index 0000000..e3aa67a --- /dev/null +++ b/data/parts/efsa.csv @@ -0,0 +1,695 @@ +ID,SMILES,Mutagenicity +1214-39-7,c1ccc(cc1)CNc1ncnc2c1[nH]cn2,non-mutagenic +148-24-3,OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,mutagenic +148-24-3,Oc1cccc2c1nccc2,mutagenic +71751-41-2,CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,non-mutagenic 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+126535-15-7,FC(COc1nc(N)nc(n1)N)(F)F,non-mutagenic +126535-15-7,O=C1NS(=O)(=O)c2c1cccc2C,non-mutagenic +1071-83-6,OC(=O)CNCP(=O)(O)O,non-mutagenic +1071-83-6,NCP(=O)(O)O,non-mutagenic +96525-23-4,CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,non-mutagenic +96525-23-4,OC(=O)C(F)(F)F,non-mutagenic +59669-26-0,CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,non-mutagenic -- cgit v1.2.3 From 488ce9fe6d4b715680675861105b8c52a7535140 Mon Sep 17 00:00:00 2001 From: gebele Date: Tue, 23 Jul 2019 11:30:52 +0000 Subject: updated training data without Mutagenicity because xls2csv is not recognized on my system --- data/parts/efsa.csv | 694 ---------------------------------------------------- 1 file changed, 694 deletions(-) (limited to 'data/parts/efsa.csv') diff --git a/data/parts/efsa.csv b/data/parts/efsa.csv index e3aa67a..b533b04 100644 --- a/data/parts/efsa.csv +++ b/data/parts/efsa.csv @@ -1,695 +1 @@ ID,SMILES,Mutagenicity -1214-39-7,c1ccc(cc1)CNc1ncnc2c1[nH]cn2,non-mutagenic 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-82560-54-1,CNC(=O)Oc1cccc2c1OC(C2)(C)C,non-mutagenic -82560-54-1,Oc1cccc2c1OC(C2)(C)C,non-mutagenic -1563-66-2,CNC(=O)Oc1cccc2c1OC(C2O)(C)C,non-mutagenic -122-39-4,c1ccc(cc1)Nc1ccccc1,non-mutagenic -125401-92-5,COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],non-mutagenic -125401-92-5,COc1cc(OC)[nH]c(=O)n1,non-mutagenic -125401-92-5,COc1cc(=O)[nH]c(=O)[nH]1,non-mutagenic -125401-92-5,COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,non-mutagenic -125401-92-5,COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],non-mutagenic -125401-92-5,COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,non-mutagenic -125401-92-5,COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+],non-mutagenic -177406-68-7,Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,mutagenic -99129-21-2,Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,mutagenic -99129-21-2,CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,non-mutagenic -99129-21-2,Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,non-mutagenic 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-736994-63-1,N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,non-mutagenic -736994-63-1,CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,non-mutagenic -736994-63-1,Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,non-mutagenic -736994-63-1,CNC(=O)C1=NN=C([CH]1)Br,non-mutagenic -736994-63-1,N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,non-mutagenic -106-24-1,OCC=C(CCC=C(C)C)C,non-mutagenic -500008-45-7,CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,non-mutagenic -500008-45-7,Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,non-mutagenic -500008-45-7,Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C,non-mutagenic -500008-45-7,Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,non-mutagenic -55285-14-8,CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,non-mutagenic -1698-60-8,Nc1cnn(c(=O)c1Cl)c1ccccc1,mutagenic -1698-60-8,Nc1cn[nH]c(=O)c1Cl,non-mutagenic -1698-60-8,Cn1ncc(c(c1=O)Cl)N,non-mutagenic -143807-66-3,Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,non-mutagenic 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-153719-23-4,CN1COCN(C1=N)Cc1cnc(s1)Cl,non-mutagenic -10605-21-7,Nc1nc2c([nH]1)cccc2,non-mutagenic -133-07-3,ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,mutagenic -145701-23-1,COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,non-mutagenic -145701-23-1,Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,non-mutagenic -145701-23-1,OC(=O)c1n[nH]c(n1)S(=O)(=O)N,non-mutagenic -145701-23-1,NS(=O)(=O)c1ncn[nH]1,non-mutagenic -82560-54-1,Oc1cccc2c1OC(C2O)(C)C,non-mutagenic -116255-48-2,Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,non-mutagenic -131860-33-8,N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,non-mutagenic -98243-83-5,COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,non-mutagenic -98243-83-5,COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,non-mutagenic -98243-83-5,OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,non-mutagenic -69327-76-0,CC(N1C(=O)SCN(C1=O)c1ccccc1)C,non-mutagenic -69327-76-0,CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,non-mutagenic -69327-76-0,CC(NC(=O)Nc1ccccc1)C,non-mutagenic -69327-76-0,CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,non-mutagenic -128639-02-1,OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,non-mutagenic -99129-21-2,CCS(=O)C(CC(CC(=O)O)CC(=O)O)C,non-mutagenic -99129-21-2,CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C,non-mutagenic -736994-63-1,Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,non-mutagenic -122008-85-9,C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O,non-mutagenic -35554-44-0,C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,non-mutagenic -81335-37-7,CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,non-mutagenic -138261-41-3,[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,non-mutagenic -125225-28-7,CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,non-mutagenic -143390-89-0,CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,non-mutagenic -143390-89-0,CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,non-mutagenic -143390-89-0,CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,non-mutagenic -143390-89-0,CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,non-mutagenic -,CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,non-mutagenic -82558-50-7,CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,non-mutagenic -,Cc1ccc(cc1)C(N)C,non-mutagenic -138261-41-3,[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,non-mutagenic -138261-41-3,[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O,non-mutagenic -138261-41-3,[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,non-mutagenic -138261-41-3,O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,non-mutagenic -82558-50-7,CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,non-mutagenic -82558-50-7,COc1cccc(c1C(=O)N)OC,non-mutagenic -2164-08-1,O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,non-mutagenic -7720-78-7,[O-]S(=O)(=O)[O-].[Fe+2],non-mutagenic -143390-89-0,CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,non-mutagenic -881685-58-1,CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,non-mutagenic -881685-58-1,Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,non-mutagenic -881685-58-1,Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,non-mutagenic -121-75-5,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,non-mutagenic -133-32-4,OC(=O)CCCc1c[nH]c2c1cccc2,non-mutagenic -108-62-3,CC1OC(C)OC(OC(O1)C)C,non-mutagenic -3060-89-7,CON(C(=O)Nc1ccc(cc1)Br)C,non-mutagenic -137641-05-5,Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,non-mutagenic -34123-59-6,O=C(N(C)C)Nc1ccc(cc1)C(C)C,mutagenic -1918-02-1,OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,non-mutagenic -95737-68-1,CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,non-mutagenic -52888-80-9,CCCN(C(=O)SCc1ccccc1)CCC,non-mutagenic -688046-61-9,COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,non-mutagenic -688046-61-9,[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,non-mutagenic -96489-71-3,O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,non-mutagenic -96489-71-3,OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,non-mutagenic -131-72-6,CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,non-mutagenic -24307-26-4,C[N+]1(C)CCCCC1.[Cl-],non-mutagenic -24307-26-4,OC1CC[N+](CC1)(C)C.[Cl-],non-mutagenic -23135-22-0,CNC(=O)O/N=C(/C(=O)N(C)C)\SC,non-mutagenic -23135-22-0,CN(C(=O)C#N)C,non-mutagenic 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-141112-29-0,OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,non-mutagenic -243973-20-8,CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,non-mutagenic -243973-20-8,CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,non-mutagenic -243973-20-8,CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,non-mutagenic -243973-20-8,CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,non-mutagenic -66063-05-6,Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,non-mutagenic -66063-05-6,Clc1ccc(cc1)CNC1CCCC1,non-mutagenic -2310-17-0,CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,non-mutagenic -2310-17-0,Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N,mutagenic -494793-67-8,CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,non-mutagenic -494793-67-8,CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,non-mutagenic -494793-67-8,O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,non-mutagenic -42874-03-3,CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,mutagenic -76738-62-0,OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,non-mutagenic -76738-62-0,OC(C(=O)O)Cn1cncn1,non-mutagenic -213464-77-8,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,non-mutagenic -213464-77-8,O=C(c1ccccc1NS(=O)(=O)O)N(C)C,non-mutagenic -213464-77-8,COc1nc(NC(=O)N)nc(c1)OC,non-mutagenic -213464-77-8,COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,non-mutagenic -732-11-6,COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,mutagenic -,[O-]P([O-])[O-].[K+].[K+].[K+],non-mutagenic -39148-24-8,[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],non-mutagenic -39148-24-8,OP(O)O,non-mutagenic -301-12-2,CCS(=O)CCSP(=O)(OC)OC,mutagenic -88671-89-0,CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,non-mutagenic -88671-89-0,N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,non-mutagenic -67129-08-2,ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic -67129-08-2,NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic -67129-08-2,O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,non-mutagenic -67129-08-2,[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic -67129-08-2,O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,non-mutagenic -67129-08-2,CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic -67129-08-2,OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,non-mutagenic -67129-08-2,O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic -66246-88-6,CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,non-mutagenic -125116-23-6,OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,non-mutagenic -104206-82-8,O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,mutagenic -104206-82-8,O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,non-mutagenic -104206-82-8,OC(=O)c1ccc(cc1N)S(=O)(=O)C,non-mutagenic -137-42-8,[S-]C(=S)NC.[Na+],mutagenic -137-42-8,CN=C=O,non-mutagenic -15299-99-7,CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,non-mutagenic -15299-99-7,OC(=O)C(Oc1cccc2c1cccc2)C,non-mutagenic -,CC1=CC[C@@H](CC1)C(=C)C,non-mutagenic -15299-99-7,O=C1C=C(O)c2c(C1=O)cccc2,non-mutagenic -34123-59-6,CNC(=O)Nc1ccc(cc1)C(C)C,non-mutagenic -74223-64-6,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,non-mutagenic -74223-64-6,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,non-mutagenic -74223-64-6,COC(=O)c1ccccc1S(=O)(=O)N,non-mutagenic -111991-09-4,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic -111991-09-4,CN(C(=O)c1cccnc1S(=O)(=O)N)C,non-mutagenic -111991-09-4,NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic -111991-09-4,O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,non-mutagenic -111991-09-4,CNC(=O)c1cccnc1S(=O)(=O)N,non-mutagenic -111991-09-4,COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic -70630-17-0,COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,non-mutagenic -70630-17-0,COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,non-mutagenic -70630-17-0,COCC(=O)Nc1c(C)cccc1C,non-mutagenic -5915-41-3,CCNc1nc(Cl)nc(n1)NC(C)(C)C,non-mutagenic -5915-41-3,Nc1nc(nc(n1)O)NC(C)(C)C,non-mutagenic -5915-41-3,CCNc1nc(O)nc(n1)NC(C)(C)C,non-mutagenic -5915-41-3,Nc1nc(N)nc(n1)Cl,non-mutagenic -5915-41-3,Nc1nc(nc(n1)Cl)NC(C)(C)C,non-mutagenic -5915-41-3,Oc1nc2NC(C(n2c(=O)n1)O)(C)C,non-mutagenic -5915-41-3,CC(Nc1nc(O)nc(n1)O)(C)C,non-mutagenic -5915-41-3,Cn1c(O)nc(nc1=O)NC(C)(C)C,non-mutagenic -121-75-5,CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,non-mutagenic -121-75-5,COP(=S)(SC(C(=O)O)CC(=O)O)OC,non-mutagenic -121-75-5,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,non-mutagenic -70630-17-0,Cc1cccc(c1N)C,non-mutagenic -3060-89-7,CNC(=O)Nc1ccc(cc1)Br,non-mutagenic -3060-89-7,NC(=O)Nc1ccc(cc1)Br,non-mutagenic -3060-89-7,CONC(=O)Nc1ccc(cc1)Br,non-mutagenic -15299-99-7,Oc1cccc2c1cccc2,non-mutagenic -213464-77-8,COc1cc(O)nc(n1)NC(=O)N,non-mutagenic -34123-59-6,OCC(c1ccc(cc1)NC(=O)N(C)C)C,non-mutagenic -34123-59-6,O=C(N(C)C)Nc1ccc(cc1)C(O)(C)C,non-mutagenic -34123-59-6,CC(c1ccc(cc1)NC(=O)N)C,non-mutagenic -34123-59-6,CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,non-mutagenic -16672-87-0,ClCCP(=O)(O)O,non-mutagenic -16672-87-0,OCCP(=O)(O)O,non-mutagenic -21293-29-8,OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,non-mutagenic -7681-52-9,[O-]Cl.[Na+],mutagenic -2699-79-8,FS(=O)(=O)F,non-mutagenic -99105-77-8,O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,mutagenic 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-79622-59-6,Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,non-mutagenic -161326-34-7,CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,non-mutagenic -161326-34-7,O=C1NC(=O)N[C@@]1(C)c1ccccc1,non-mutagenic -161326-34-7,O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1,non-mutagenic -161326-34-7,CSC1=N[C@@](C(=O)N1)(C)c1ccccc1,non-mutagenic -72490-01-8,CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,non-mutagenic -22224-92-6,CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,non-mutagenic -13356-08-6,CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,non-mutagenic -122-14-5,COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,mutagenic -67564-91-4,CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,non-mutagenic -272451-65-7,O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,non-mutagenic -272451-65-7,O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,non-mutagenic -272451-65-7,O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,non-mutagenic -158062-67-0,N#CCNC(=O)c1cnccc1C(F)(F)F,non-mutagenic -158062-67-0,OC(=O)c1cnccc1C(F)(F)F,non-mutagenic -158062-67-0,NC(=O)c1cnccc1C(F)(F)F,non-mutagenic -158062-67-0,O=C(c1cnccc1C(F)(F)F)NCC(=O)O,non-mutagenic -158062-67-0,O=C(c1cnccc1C(F)(F)F)NCC(=O)N,non-mutagenic -158062-67-0,Oc1ncc(c(c1)C(F)(F)F)C(=O)O,non-mutagenic -361377-29-9,CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,non-mutagenic -361377-29-9,CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,non-mutagenic -67306-00-7,CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,non-mutagenic -67306-00-7,CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C,non-mutagenic -136426-54-5,Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,non-mutagenic -136426-54-5,Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,non-mutagenic -103361-09-7,C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,non-mutagenic -90717-03-6,Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,non-mutagenic -90717-03-6,OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,non-mutagenic -90717-03-6,OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,mutagenic -946578-00-3,N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,non-mutagenic -946578-00-3,NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,non-mutagenic -946578-00-3,CC(c1ccc(nc1)C(F)(F)F)O,non-mutagenic -946578-00-3,CCc1ccc(nc1)C(F)(F)F,non-mutagenic -946578-00-3,CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,non-mutagenic -946578-00-3,CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,non-mutagenic -61213-25-0,ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,non-mutagenic -23422-53-9,CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl,non-mutagenic -3878-19-1,c1coc(c1)c1nc2c([nH]1)cccc2,non-mutagenic -71283-80-2,CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,non-mutagenic -71283-80-2,CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,non-mutagenic -81406-37-3,CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C,non-mutagenic -10045-86-0,[O-]P(=O)([O-])[O-].[Fe+3],non-mutagenic -874967-67-6,Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,non-mutagenic -66332-96-5,CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,non-mutagenic -658066-35-4,Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,non-mutagenic -78587-05-0,C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic -78587-05-0,C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic -78587-05-0,O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,non-mutagenic -78587-05-0,O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,non-mutagenic -78587-05-0,O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,non-mutagenic -78587-05-0,OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,non-mutagenic -78587-05-0,C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic -78587-05-0,O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,non-mutagenic -78587-05-0,O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,non-mutagenic -114369-43-6,N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,non-mutagenic -114369-43-6,Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,non-mutagenic -114369-43-6,Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,non-mutagenic -144740-54-5,COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],non-mutagenic -144740-54-5,COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,non-mutagenic -144740-54-5,COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,non-mutagenic -144740-54-5,OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,non-mutagenic -144740-54-5,COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,non-mutagenic -112410-23-8,CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic -112410-23-8,Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C,non-mutagenic -112410-23-8,O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic -112410-23-8,CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,non-mutagenic -112410-23-8,O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,non-mutagenic -112410-23-8,OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic -112410-23-8,Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C,non-mutagenic -112410-23-8,CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,non-mutagenic -79538-32-2,O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,non-mutagenic -120068-37-3,N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic -120068-37-3,N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic -120068-37-3,N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic -120068-37-3,N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic -120068-37-3,N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic -120068-37-3,OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic -120068-37-3,NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic -10004-44-1,Cc1cc(=O)[nH]o1,non-mutagenic -55219-65-3,OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,non-mutagenic -76674-21-0,Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,non-mutagenic -473798-59-3,C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C,non-mutagenic -473798-59-3,Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,non-mutagenic -95977-29-0,OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,non-mutagenic -95977-29-0,COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,non-mutagenic -95977-29-0,O=c1[nH]cc(cc1Cl)C(F)(F)F,non-mutagenic -95977-29-0,Cn1cc(cc(c1=O)Cl)C(F)(F)F,non-mutagenic -126535-15-7,COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,non-mutagenic -126535-15-7,Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,non-mutagenic -126535-15-7,CNc1nc(OCC(F)(F)F)nc(n1)N,non-mutagenic -126535-15-7,FC(COc1nc(N)nc(n1)N)(F)F,non-mutagenic -126535-15-7,O=C1NS(=O)(=O)c2c1cccc2C,non-mutagenic -1071-83-6,OC(=O)CNCP(=O)(O)O,non-mutagenic -1071-83-6,NCP(=O)(O)O,non-mutagenic -96525-23-4,CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,non-mutagenic -96525-23-4,OC(=O)C(F)(F)F,non-mutagenic -59669-26-0,CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,non-mutagenic -- cgit v1.2.3