diff options
Diffstat (limited to 'test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv')
| -rw-r--r-- | test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv | 568 |
1 files changed, 568 insertions, 0 deletions
diff --git a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv new file mode 100644 index 0000000..7c8e38b --- /dev/null +++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv @@ -0,0 +1,568 @@ +STRUCTURE_SMILES,TD50_Rat_mmol +ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,0.000000073 +C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C,0.000000884 +ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,0.00000152 +[N+](=N/CCC)(/CCC)[O-],0.00000185 +O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],0.00000305 +O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC,0.00000786 +C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC,0.0000102 +[N+](=N\C(C)C)(/C(C)C)[O-],0.0000206 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