diff options
Diffstat (limited to 'data/LOAEL_mg_corrected_smiles_mmol.csv')
-rw-r--r-- | data/LOAEL_mg_corrected_smiles_mmol.csv | 568 |
1 files changed, 568 insertions, 0 deletions
diff --git a/data/LOAEL_mg_corrected_smiles_mmol.csv b/data/LOAEL_mg_corrected_smiles_mmol.csv new file mode 100644 index 0000000..921a53b --- /dev/null +++ b/data/LOAEL_mg_corrected_smiles_mmol.csv @@ -0,0 +1,568 @@ +SMILES,LOAEL_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+],7.531899781214326 +O1C(=O)C(O)=C(O)C1C(O)CO,17.323010613197102 +C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,1.119409718240544 +c(cccc1)(c1)C(C)C,3.8438632722857955 +O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.1556100397968727 +O=C(OCC)c(c(ccc1)C(=O)OCC)c1,19.95615854702247 +O=C(OC(OC(OC1C)C)C1)C,0.7175892491582392 +Oc(c(ccc1)C)c1C,0.04911414454620167 +Oc(ccc(c1C)C)c1,0.1145996706078039 +O=C(OCC)C=C,2.477130986890983 +c(cccc1)(c1)CC,3.843074459567654 +OCCO,4.027850816139244 +c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,8.919866912731305 +O=C,2.73096831477274 +O=C(O)C=CC(=O)O,9.313172081918696 +OCC(O)CO,74.73899985905678 +O=C(OC)c(ccc(O)c1)c1,9.858865736182537 +O=C(OCCC)c(ccc(O)c1)c1,8.324062177858794 +CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,1.3277652171188237 +OC(C(CCC1C)C(C)C)C1,3.7948308388559964 +O=C(O)C(=C)C,2.8807316686731115 +O=C(OC)c(c(O)ccc1)c1,2.366127776683809 +Oc(cccc1)c1,3.655248831064175 +O=C(OCCC)c(cc(O)c(O)c1O)c1,4.071644352421931 +OCC(O)C1C(O)=C(O)C(=O)O1,8.82332300652517 +c(cccc1)(c1)C=C,0.20163396483810905 +O=Cc(occ1)c1,0.624453213155231 +NCCNc1cccc2ccccc12,0.4241543329029509 +CN(C)(C)CCCl,2.2427665071284903 +O=C(Nc(ccc(c1)C(=O)CCl)c1)C,7.465334624174738 +c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,0.09027148189044054 +CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),0.03228091610123117 +O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,4.308389780762046 +O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,0.9453881078267568 +Cc1cccc(CC)c1N(C(=O)CCl)COCC,0.18534506246313948 +C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],0.46919094173712006 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