diff options
Diffstat (limited to 'original/LOAEL_log_mmol_corrected_smiles.csv')
| -rwxr-xr-x | original/LOAEL_log_mmol_corrected_smiles.csv | 568 |
1 files changed, 0 insertions, 568 deletions
diff --git a/original/LOAEL_log_mmol_corrected_smiles.csv b/original/LOAEL_log_mmol_corrected_smiles.csv deleted file mode 100755 index 237830e..0000000 --- a/original/LOAEL_log_mmol_corrected_smiles.csv +++ /dev/null @@ -1,568 +0,0 @@ -SMILES,LOAEL_log_mmol_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+]',2.12309380508316 -'O1C(=O)C(O)=C(O)C1C(O)CO',1.76137662853832 -'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.95101092705237 -'c(cccc1)(c1)C(C)C',2.41523206875268 -'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.66642980233607 -'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',1.69992305435084 -'O=C(OC(OC(OC1C)C)C1)C',3.14412407646651 -'Oc(c(ccc1)C)c1C',4.30879341594785 -'Oc(ccc(c1C)C)c1',3.94081663065326 -'O=C(OCC)C=C',2.60605102798022 -'c(cccc1)(c1)CC',2.41532120099855 -'OCCO',2.39492662325430 -'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',2.04964162538818 -'O=C',2.56368333860036 -'O=C(O)C=CC(=O)O',2.03090237239810 -'OCC(O)CO',1.12645271808123 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