diff options
Diffstat (limited to 'data/mazzatorta_mg_dup.csv')
| -rw-r--r-- | data/mazzatorta_mg_dup.csv | 215 |
1 files changed, 215 insertions, 0 deletions
diff --git a/data/mazzatorta_mg_dup.csv b/data/mazzatorta_mg_dup.csv new file mode 100644 index 0000000..3e938ed --- /dev/null +++ b/data/mazzatorta_mg_dup.csv @@ -0,0 +1,215 @@ +SMILES,LOAEL +OCC(C1OC(=O)C(=C1O)O)O,-3.4844 +OCC(C1OC(=O)C(=C1O)O)O,-3.1915 +CC(c1ccccc1)C,-2.6646 +CC(c1ccccc1)C,-2.5198 +CCc1ccccc1,-2.6107 +CCc1ccccc1,-2.4639 +OCCO,-2.3979 +OCCO,-2.6021 +OCCO,-3.301 +OCCO,-2.9638 +OCCO,-3.0 +C=Cc1ccccc1,-1.3222 +C=Cc1ccccc1,-2.4548 +C=Cc1ccccc1,-2.6021 +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,-1.5051 +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.60206 +COCN(c1c(CC)cccc1CC)C(=O)CCl,-1.1761 +COCN(c1c(CC)cccc1CC)C(=O)CCl,-1.1461 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.4437 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,-0.35218 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,-0.41162 +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,-1.3979 +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,-2.0569 +ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,-1.0792 +ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,-1.1761 +CNC(=O)Oc1cccc2c1cccc2,-1.1931 +CNC(=O)Oc1cccc2c1cccc2,-1.7782 +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.56864 +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.30103 +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,-0.77815 +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.60206 +Nc1ccc(cc1)Cl,-0.77815 +Nc1ccc(cc1)Cl,-1.0969 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.09691 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,-0.23045 +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-2.699 +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-1.0 +OC(=O)C(Cl)(Cl)C,-1.4498 +OC(=O)C(Cl)(Cl)C,-1.699 +ClCCl,-1.699 +ClCCl,-1.7208 +COP(=O)(OC=C(Cl)Cl)OC,-0.36173 +COP(=O)(OC=C(Cl)Cl)OC,-0.33244 +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,-1.301 +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,-0.39794 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,1.301 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.90309 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,1.0 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.60206 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,-0.90309 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,-0.89209 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,-0.8451 +CNC(=O)CSP(=S)(OC)OC,0.60206 +CNC(=O)CSP(=S)(OC)OC,-0.69897 +c1ccc(cc1)Nc1ccccc1,-1.4914 +c1ccc(cc1)Nc1ccccc1,-1.3979 +c1ccn2c(c1)c1ccccn1CC2,0.23657 +c1ccn2c(c1)c1ccccn1CC2,0.24413 +CCSCCSP(=S)(OCC)OCC,1.0 +CCSCCSP(=S)(OCC)OCC,1.3979 +CCSCCSP(=S)(OCC)OCC,0.65758 +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,-0.77815 +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,-0.79588 +ClCCP(=O)(O)O,-2.1761 +ClCCP(=O)(O)O,-2.6493 +ClCCP(=O)(O)O,-1.0792 +Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,-1.3979 +Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,-1.5119 +CCP(=S)(Sc1ccccc1)OCC,-0.19866 +CCP(=S)(Sc1ccccc1)OCC,-0.69897 +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,-0.69897 +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,-0.66276 +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,-0.6721 +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,-0.90309 +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,-0.60206 +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,-1.6021 +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,-1.1761 +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,-1.699 +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,-2.5563 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,-0.30103 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.09691 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,-0.09691 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,-0.20412 +CNC(=O)ON=C(SC)C,-1.0 +CNC(=O)ON=C(SC)C,-1.301 +CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,-0.54407 +CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.37675 +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,-1.301 +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,-0.95424 +CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,-1.0899 +CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,-0.17609 +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,-0.39794 +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,-1.1399 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,-1.301 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,-1.8808 +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,-1.3979 +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,-1.9823 +CCNc1nc(NCC)nc(n1)Cl,-0.69897 +CCNc1nc(NCC)nc(n1)Cl,-0.72428 +ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,-2.0 +ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,-1.699 +CN(C(=S)SSC(=S)N(C)C)C,-1.1761 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+Nc1ncn[nH]1,-0.69897 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,-1.415 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,-1.3979 +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,-1.8751 +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,-1.3892 +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,-1.1399 +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-2.574 +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-2.5682 +CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,-1.5666 +CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,-1.6532 +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,-0.87506 +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,-0.70757 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,-1.2889 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,-1.3979 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,-1.8751 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,-1.699 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.69897 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,1.6021 +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,-1.6021 +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,-1.4771 +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,-0.69897 +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,-0.90309 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,-2.1761 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,-2.3802 +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,-2.699 +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,-1.9395 +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,-2.0607 +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,-2.3979 +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,-2.699 +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,-1.6021 +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,-1.699 +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,-2.0 +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,-1.2788 +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,-1.0 +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,-0.77815 +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,-1.0969 +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,-1.0899 +CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,-1.273 +CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,-1.7097 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,-1.301 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,-1.238 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