diff options
Diffstat (limited to 'paper/data/combined.csv')
-rw-r--r-- | paper/data/combined.csv | 2012 |
1 files changed, 998 insertions, 1014 deletions
diff --git a/paper/data/combined.csv b/paper/data/combined.csv index 25c00e3..b788ab5 100644 --- a/paper/data/combined.csv +++ b/paper/data/combined.csv @@ -1,1015 +1,999 @@ SMILES,LOAEL,Dataset -ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442926e-05,mazzatorta -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404023436797774e-05,mazzatorta -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.421500622500271e-05,mazzatorta -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0001312648375209092,mazzatorta -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,swiss -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,mazzatorta -CCSCCSP(=S)(OCC)OCC,0.00014577045919371006,mazzatorta -CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264,mazzatorta -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020190555530632425,swiss -CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,mazzatorta 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+COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,swiss +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.031381,swiss +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,mazzatorta +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.031707,swiss +Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,mazzatorta +CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.032107,swiss +Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,swiss +CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.032241,swiss +CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,mazzatorta +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,swiss +CN1CN(C)CSC1=S,0.03266,swiss +CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,0.032697,mazzatorta +FC(=C(F)F)CCS(=O)(=O)c1ncc(s1)Cl,0.032911,swiss +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.033185,mazzatorta +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.033318,mazzatorta +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.033365,mazzatorta +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.033747,mazzatorta +CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.033853,swiss +Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,swiss +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936,mazzatorta +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034075,mazzatorta +CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034082,mazzatorta +CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,swiss +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034283,swiss +ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.034378,mazzatorta +CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034764,mazzatorta +ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,swiss +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034849,swiss +CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,mazzatorta +CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,swiss +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.036345,swiss +N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.036797,mazzatorta +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0368,swiss +C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,swiss +CC(Cc1ccccc1)N,0.036981,mazzatorta +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,swiss +CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,mazzatorta +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,mazzatorta +CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,mazzatorta +Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,swiss +CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,swiss +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.038287,mazzatorta +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,mazzatorta +OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,mazzatorta +CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,swiss +O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.039948,swiss +CNC(=S)S,0.040113,swiss +CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.04042,swiss +CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,swiss +OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.040959,swiss 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