diff options
Diffstat (limited to 'paper/data/combined-test-predictions.csv')
| -rw-r--r-- | paper/data/combined-test-predictions.csv | 302 |
1 files changed, 151 insertions, 151 deletions
diff --git a/paper/data/combined-test-predictions.csv b/paper/data/combined-test-predictions.csv index 30e74ba..d378693 100644 --- a/paper/data/combined-test-predictions.csv +++ b/paper/data/combined-test-predictions.csv @@ -1,151 +1,151 @@ -SMILES,LOAEL,Confidence -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.026175977495430238,1 -CCOP(=S)(SCSC(C)(C)C)OCC,0.0034018170593390737,1 -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.015808512748976208,1 -CCSCSP(=S)(OCC)OCC,0.0016526156453431225,1 -COP(=O)(SC)N,0.33442367385922134,1 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.00964124005965057,1 -CCOP(=O)(SC(CC)C)SC(CC)C,0.014239911275829733,1 -CNC(=O)CSP(=S)(OC)OC,0.011977939066676562,1 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.023715894144774617,1 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.008370828170108851,1 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.01253495184268662,1 -CCCSP(=O)(SCCC)OCC,0.007302272401231296,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.011073447351926287,1 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.01194888189741255,1 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.013006855002501155,1 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.02511976746876867,1 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.04327585927626025,1 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.021095802363679313,1 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0019642241382633796,1 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01357913208550989,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.02720741121158317,1 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.05274344365338553,1 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.007284468451831286,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.14135429894506185,1 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.05536474598180194,1 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.049903283432057355,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0502876438433783,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.026214170808255548,1 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.054676171737019746,1 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-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.016181663783863653,1 -CON(C(=O)Nc1ccc(cc1)Br)C,0.04331377020795739,1 -CCNc1nc(NC(C)C)nc(n1)Cl,0.04120360138919732,1 -N#Cc1c(Cl)cccc1Cl,0.0921129946367937,1 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.0941350572749445,1 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.042584273505466334,1 -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.042806163072444406,1 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.02723422893053635,1 -OC(=O)COc1ccc(cc1C)Cl,0.06409863417711698,1 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.167935147286533,1 -CN1CN(C)CSC1=S,0.05143501540726455,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.14262489512256243,1 -OC(=O)COc1ccc(cc1Cl)Cl,0.04220782045663331,1 -CN(C(=S)SSC(=S)N(C)C)C,0.052029910797683425,1 -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.1422803945334266,1 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.03101114141686048,1 -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.14416196256229533,1 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.7477534452700889,1 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