diff options
Diffstat (limited to 'test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv')
| -rw-r--r-- | test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv | 1505 |
1 files changed, 1505 insertions, 0 deletions
diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv new file mode 100644 index 0000000..e658360 --- /dev/null +++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv @@ -0,0 +1,1505 @@ +STRUCTURE_SMILES,ActivityOutcome_CPDBAS_SingleCellCall +FCC(F)(F)F,active +C1(CCN(C1)N=O)O,active +ClCCOCCCl,active +N1/C(=N\C2=C(C1=S)N=CN2[C@]3(C([C@@]([C@](O3)(CO)[H])(O)[H])([H])[H])[H])N,active +N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO,active +CCC(C)=NO,active +OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,active +N1=CC=CC=C1,active +C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](\CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=CC=C5.[Na+],active +N=C(N(CC)N=O)N[N+]([O-])=O,active +N=C(N(N=O)C)N[N+](=O)[O-],active +BrC(CCl)CBr,active +N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,active +N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active 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