diff options
Diffstat (limited to 'data/mazzatorta_log10.csv')
| -rw-r--r-- | data/mazzatorta_log10.csv | 568 |
1 files changed, 568 insertions, 0 deletions
diff --git a/data/mazzatorta_log10.csv b/data/mazzatorta_log10.csv new file mode 100644 index 0000000..6717ade --- /dev/null +++ b/data/mazzatorta_log10.csv @@ -0,0 +1,568 @@ +SMILES,LOAEL +ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,4.7084979508104 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,4.562186041152654 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,4.192363513110009 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.8818676000790955 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8624876468778706 +CCSCCSP(=S)(OCC)OCC,3.8363318462173313 +CCOP(=S)(SCSC(C)(C)C)OCC,3.7610761540075845 +CCOP(=S)(SCSC(C)(C)C)OCC,3.68189490795996 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.580821061438942 +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,3.558351987474352 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.483914356975709 +CCSCCSP(=S)(OCC)OCC,3.438385878959815 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.2892735261180657 +CNC(=O)ON=CC(SC)(C)C,3.279352906359489 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