diff options
Diffstat (limited to 'test/data/EPAFHM_log10.csv')
| -rw-r--r-- | test/data/EPAFHM_log10.csv | 581 |
1 files changed, 581 insertions, 0 deletions
diff --git a/test/data/EPAFHM_log10.csv b/test/data/EPAFHM_log10.csv new file mode 100644 index 0000000..9294f24 --- /dev/null +++ b/test/data/EPAFHM_log10.csv @@ -0,0 +1,581 @@ +STRUCTURE_SMILES,-log10(LC50_mmol) +C1=CC(C=O)=CC(OC)=C1OCCCCCC,1.9469215565165803 +C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O,0.575118363368933 +C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2,2.114073660198569 +CC1=C(NC=O)C=CC=C1Cl,0.5606673061697374 +CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1,2.490797477668897 +C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C,1.2732727909734278 +CCCSCCSCCC,1.3746875490383261 +CCCSCCCCSCCC,1.8386319977650252 +ClCCOC(=O)NC1CCCCC1,0.7695510786217261 +O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,-0.31806333496276157 +OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],1.2276782932770802 +NC(=O)OCC,-1.7693773260761385 +[O-]C(C1=CC=CC=C1O)=O.[Na+],-1.0969100130080565 +C1=CC=CC=C1C(=O)N,-0.7371926427047373 +CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-],0.1505805862031006 +CN(C)N,0.8827287043442358 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