diff options
Diffstat (limited to 'test/data/LOAEL_log_mmol_corrected_smiles.csv')
| -rw-r--r-- | test/data/LOAEL_log_mmol_corrected_smiles.csv | 568 |
1 files changed, 568 insertions, 0 deletions
diff --git a/test/data/LOAEL_log_mmol_corrected_smiles.csv b/test/data/LOAEL_log_mmol_corrected_smiles.csv new file mode 100644 index 0000000..237830e --- /dev/null +++ b/test/data/LOAEL_log_mmol_corrected_smiles.csv @@ -0,0 +1,568 @@ +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 +'O=C(OC)c(ccc(O)c1)c1',2.00617304782278 +'O=C(OCCC)c(ccc(O)c1)c1',2.07966468441907 +'CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C',2.87687871256153 +'OC(C(CCC1C)C(C)C)C1',2.42080757876423 +'O=C(O)C(=C)C',2.54049719303574 +'O=C(OC)c(c(O)ccc1)c1',2.62596180611118 +'Oc(cccc1)c1',2.43708305310291 +'O=C(OCCC)c(cc(O)c(O)c1O)c1',2.3902301635117 +'OCC(O)C1C(O)=C(O)C(=O)O1',2.05436782171583 +'c(cccc1)(c1)C=C',3.69543631002744 +'O=Cc(occ1)c1',3.20450009536782 +'NCCNc1cccc2ccccc12',3.37247609215110 +'CN(C)(C)CCCl',2.64921593816204 +'O=C(Nc(ccc(c1)C(=O)CCl)c1)C',2.12695072080225 +'c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl',4.04444942813338 +'CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O)',4.491054148917 +'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',2.36568501290040 +'O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO',3.02438986505162 +'Cc1cccc(CC)c1N(C(=O)CCl)COCC',3.73201897895503 +'C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+]',3.32865137721601 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