diff options
Diffstat (limited to 'original/LOAEL_log_mg_corrected_smiles.csv')
-rwxr-xr-x | original/LOAEL_log_mg_corrected_smiles.csv | 568 |
1 files changed, 0 insertions, 568 deletions
diff --git a/original/LOAEL_log_mg_corrected_smiles.csv b/original/LOAEL_log_mg_corrected_smiles.csv deleted file mode 100755 index e7dde1f..0000000 --- a/original/LOAEL_log_mg_corrected_smiles.csv +++ /dev/null @@ -1,568 +0,0 @@ -SMILES,LOAEL_log_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+]',3.57275546515422 -'O1C(=O)C(O)=C(O)C1C(O)CO',3.48444220764241 -'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.69897000433602 -'c(cccc1)(c1)C(C)C',2.66464197555613 -'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.77815125038364 -'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',3.64689362416774 -'O=C(OC(OC(OC1C)C)C1)C',2.09691001300806 -'Oc(c(ccc1)C)c1C',0.778151250383644 -'Oc(ccc(c1C)C)c1',1.14612803567824 -'O=C(OCC)C=C',2.39445168082622 -'c(cccc1)(c1)CC',2.61066016308988 -'OCCO',2.39794000867204 -'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',3.39794000867204 -'O=C',1.91381385238372 -'O=C(O)C=CC(=O)O',3.03382569395331 -'OCC(O)CO',3.83777776955373 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