diff options
Diffstat (limited to 'paper/data/combined.csv')
| -rw-r--r-- | paper/data/combined.csv | 1015 |
1 files changed, 1015 insertions, 0 deletions
diff --git a/paper/data/combined.csv b/paper/data/combined.csv new file mode 100644 index 0000000..25c00e3 --- /dev/null +++ b/paper/data/combined.csv @@ -0,0 +1,1015 @@ +SMILES,LOAEL,Dataset +ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442926e-05,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404023436797774e-05,mazzatorta +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.421500622500271e-05,mazzatorta +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0001312648375209092,mazzatorta +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,swiss +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,mazzatorta +CCSCCSP(=S)(OCC)OCC,0.00014577045919371006,mazzatorta +CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264,mazzatorta +Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020190555530632425,swiss +CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,mazzatorta 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