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Diffstat (limited to 'paper/data/mazzatorta-cv.csv')
| -rw-r--r-- | paper/data/mazzatorta-cv.csv | 519 |
1 files changed, 519 insertions, 0 deletions
diff --git a/paper/data/mazzatorta-cv.csv b/paper/data/mazzatorta-cv.csv new file mode 100644 index 0000000..200058c --- /dev/null +++ b/paper/data/mazzatorta-cv.csv @@ -0,0 +1,519 @@ +SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence +ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442926e-05,0.0014218133641616987,0.625 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404023436797774e-05,0.0012794179116857743,1 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.421500622500271e-05,0.0006312904946719587,1 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0001312648375209092,0.0009393540815108845,1 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,0.030320302552666413,1 +CCSCCSP(=S)(OCC)OCC,0.00014577045919371006,0.002904296720614731,1 +CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264,0.004705691894690802,1 +CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,0.0031198946651464694,1 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