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Diffstat (limited to 'data/carcinogenicity.csv')
| -rw-r--r-- | data/carcinogenicity.csv | 1153 |
1 files changed, 1153 insertions, 0 deletions
diff --git a/data/carcinogenicity.csv b/data/carcinogenicity.csv new file mode 100644 index 0000000..10199d5 --- /dev/null +++ b/data/carcinogenicity.csv @@ -0,0 +1,1153 @@ +SMILES,Activity +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C(=O)OC,Active +CC1=C(C=C(C=C1)S(=O)(=O)NC(C2=NC(=NO2)C3=CC=CC=C3)C(C)C)[N+](=O)[O-],Inactive +CC1=C(C(=NN1C)C)S(=O)(=O)NC(C2=NC(=NO2)C3=CC=CC=C3)C(C)C,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC(=C(C=C3)OC)OC,Active +CC1=CC=C(S1)S(=O)(=O)NC(C2=NC(=NO2)C3=CC=CC=C3)C(C)C,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CN(C(=O)N(C3=O)C)C,Active +CCN(CC)S(=O)(=O)NC(C1=NC(=NO1)C2=CC=CC=C2)C(C)C,Inactive +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)CC3=CC=CC=C3,Inactive +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)N3CCOCC3,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)CC3=CC=C(C=C3)F,Active +CC(C)C(C1=NC(=NO1)C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC,Inactive +CC1=CC=C(C=C1)S(=O)(=O)NC(C2=NC(=NO2)C3=CC=CC=C3)C(C)C,Active 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