diff options
Diffstat (limited to 'data/kazius.csv')
| -rw-r--r-- | data/kazius.csv | 4338 |
1 files changed, 4338 insertions, 0 deletions
diff --git a/data/kazius.csv b/data/kazius.csv new file mode 100644 index 0000000..6a0affd --- /dev/null +++ b/data/kazius.csv @@ -0,0 +1,4338 @@ +SMILES,Activity +COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,1 +O=C=Nc1cccc(c1C)N=C=O,1 +OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,0 +C=CC(=O)OCCN(C)C,0 +Clc1cc(Cl)c(cc1Cl)Cl,0 +OCCc1cn(c2c1cccc2)N=O,1 +Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],1 +CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,0 +O=NN(c1ccccc1)C,1 +Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1,1 +CCCCCCCCCCCCc1ccccc1,0 +CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,1 +Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-],1 +[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],1 +CCOC(=O)CC(C)C,0 +Cc1c(C)c2nccnc2c2c1n(C)c(n2)N,1 +CSc1cc(SC)c(c(c1N)C)N,1 +Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,1 +BrC(=C)C(=O)C,1 +NCCNCCNCCN,1 +CCCCCOC(=O)C(=C)C,0 +C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,0 +O=C(C(=C)C)OCCOC(=O)C(=C)C,0 +OCCc1ccc(cc1)N(C)C,1 +COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,1 +O=Cc1ccccc1Cl,0 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