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Diffstat (limited to 'paper/data/swiss-cv.csv')
| -rw-r--r-- | paper/data/swiss-cv.csv | 447 |
1 files changed, 447 insertions, 0 deletions
diff --git a/paper/data/swiss-cv.csv b/paper/data/swiss-cv.csv new file mode 100644 index 0000000..309ba82 --- /dev/null +++ b/paper/data/swiss-cv.csv @@ -0,0 +1,447 @@ +SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,0.017344813680253365,1 +Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020190555530632425,0.03523100134958194,1 +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719511333511,0.018009645835635024,1 +CCOP(=S)(SCSC(C)(C)C)OCC,0.00034670385697674235,0.004425660789408393,1 +COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.0005861906011027885,0.03191598936338135,1 +CCSCSP(=S)(OCC)OCC,0.0006144925475253195,0.001840915966735963,1 +CSc1ccc(cc1C)OP(=S)(OC)OC,0.0007185764991867223,0.005508449832284467,1 +CCOP(=O)(SC(CC)C)SC(CC)C,0.0008210296720157477,0.008579634171466552,1 +CNC(=O)CSP(=S)(OC)OC,0.000872381733741038,0.014593717469688315,1 +CCS(=O)CCSP(=O)(OC)OC,0.0008932752807580748,0.0015198540889657284,0.3125 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