diff options
Diffstat (limited to 'test/data/loael_log10.csv')
| -rw-r--r-- | test/data/loael_log10.csv | 568 |
1 files changed, 568 insertions, 0 deletions
diff --git a/test/data/loael_log10.csv b/test/data/loael_log10.csv new file mode 100644 index 0000000..1ec6097 --- /dev/null +++ b/test/data/loael_log10.csv @@ -0,0 +1,568 @@ +SMILES,-log10(LOAEL) +ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,4.708504130518071 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,4.562185669729957 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,4.1923634710095 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.881851594670563 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.862477026836483 +CCSCCSP(=S)(OCC)OCC,3.8363304781376146 +CCOP(=S)(SCSC(C)(C)C)OCC,3.761071329055947 +CCOP(=S)(SCSC(C)(C)C)OCC,3.6818900830083225 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.5808215990065824 +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,3.5583489290076664 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.4839115859985257 +CCSCCSP(=S)(OCC)OCC,3.438390469465577 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.2892734840175564 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