diff options
Diffstat (limited to 'original/LOAEL_mg_corrected_smiles.csv')
| -rwxr-xr-x | original/LOAEL_mg_corrected_smiles.csv | 568 |
1 files changed, 568 insertions, 0 deletions
diff --git a/original/LOAEL_mg_corrected_smiles.csv b/original/LOAEL_mg_corrected_smiles.csv new file mode 100755 index 0000000..e86ca2c --- /dev/null +++ b/original/LOAEL_mg_corrected_smiles.csv @@ -0,0 +1,568 @@ +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 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