diff options
Diffstat (limited to 'models/mutagenicity-mp2d/download/kazius.csv')
| -rw-r--r-- | models/mutagenicity-mp2d/download/kazius.csv | 4338 |
1 files changed, 4338 insertions, 0 deletions
diff --git a/models/mutagenicity-mp2d/download/kazius.csv b/models/mutagenicity-mp2d/download/kazius.csv new file mode 100644 index 0000000..b767bd3 --- /dev/null +++ b/models/mutagenicity-mp2d/download/kazius.csv @@ -0,0 +1,4338 @@ +ID,SMILES,Ames test categorisation +1728-95-6,COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,mutagen +91-08-7,O=C=Nc1cccc(c1C)N=C=O,mutagen +89786-04-9,OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,nonmutagen +2439-35-2,C=CC(=O)OCCN(C)C,nonmutagen +95-94-3,Clc1cc(Cl)c(cc1Cl)Cl,nonmutagen +120314-14-9,OCCc1cn(c2c1cccc2)N=O,mutagen +146795-42-8,Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagen +119-41-5,CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,nonmutagen +614-00-6,O=NN(c1ccccc1)C,mutagen +77996-03-3,Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1,mutagen +123-01-3,CCCCCCCCCCCCc1ccccc1,nonmutagen +53478-38-9,CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagen +1836-75-5,Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-],mutagen 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