diff options
Diffstat (limited to 'regression/LOAEL_mg_corrected_smiles.csv')
-rw-r--r-- | regression/LOAEL_mg_corrected_smiles.csv | 568 |
1 files changed, 0 insertions, 568 deletions
diff --git a/regression/LOAEL_mg_corrected_smiles.csv b/regression/LOAEL_mg_corrected_smiles.csv deleted file mode 100644 index b71129c..0000000 --- a/regression/LOAEL_mg_corrected_smiles.csv +++ /dev/null @@ -1,568 +0,0 @@ -SMILES,LOAEL_mg_kg_bw_day -C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],3739 -O1C(=O)C(O)=C(O)C1C(O)CO,3051 -C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,500 -c(cccc1)(c1)C(C)C,462 -O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,600 -O=C(OCC)c(c(ccc1)C(=O)OCC)c1,4435 -O=C(OC(OC(OC1C)C)C1)C,125 -Oc(c(ccc1)C)c1C,6 -Oc(ccc(c1C)C)c1,14 -O=C(OCC)C=C,248 -c(cccc1)(c1)CC,408 -OCCO,250 -c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,2500 -O=C,82 -O=C(O)C=CC(=O)O,1081 -OCC(O)CO,6883 -O=C(OC)c(ccc(O)c1)c1,1500 -O=C(OCCC)c(ccc(O)c1)c1,1500 -CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,500 -OC(C(CCC1C)C(C)C)C1,593 -O=C(O)C(=C)C,248 -O=C(OC)c(c(O)ccc1)c1,360 -Oc(cccc1)c1,344 -O=C(OCCC)c(cc(O)c(O)c1O)c1,864 -OCC(O)C1C(O)=C(O)C(=O)O1,1554 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