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Diffstat (limited to 'paper/data/combined-test-predictions.csv')
-rw-r--r-- | paper/data/combined-test-predictions.csv | 151 |
1 files changed, 151 insertions, 0 deletions
diff --git a/paper/data/combined-test-predictions.csv b/paper/data/combined-test-predictions.csv new file mode 100644 index 0000000..30e74ba --- /dev/null +++ b/paper/data/combined-test-predictions.csv @@ -0,0 +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 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+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.15407527700390689,1 +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.20999292062465813,1 +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.028785189377791072,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.027078346141040016,1 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.2405933419678417,1 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.08591820939424631,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.016001687478085606,1 +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.09289647796203974,1 +CSc1nnc(c(=O)n1N)C(C)(C)C,0.013701160159437665,0.11538461538461539 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06936283864904705,1 +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.05112367301257726,1 +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8106254748473309,1 +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.07311717098654685,1 +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.057843156201256546,1 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.05286631638058653,1 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