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Diffstat (limited to 'test/data/hansen.csv')
| -rw-r--r-- | test/data/hansen.csv | 6513 |
1 files changed, 6513 insertions, 0 deletions
diff --git a/test/data/hansen.csv b/test/data/hansen.csv new file mode 100644 index 0000000..f69ea50 --- /dev/null +++ b/test/data/hansen.csv @@ -0,0 +1,6513 @@ +ID,SMILES,Mutagenicity +hansen_2475-33-4,O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,0 +hansen_820-75-7,NNC(=O)CNC(=O)/C=N#N,1 +hansen_2435-76-9,N1C(=O)/C(=N#N)/C=NC1=O,1 +hansen_817-99-2,NC(=O)CNC(=O)/C=N#N,1 +hansen_116539-70-9,CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O,1 +hansen_115-02-6,NC(C(=O)O)COC(=O)/C=N#N,1 +hansen_122341-55-3,CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O,1 +hansen_105149-00-6,O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C,0 +hansen_108-78-1,Nc1nc(N)nc(n1)N,0 +hansen_2425-85-6,Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2,1 +hansen_67019-24-3,CC(CC(=O)Nc1snc2c1cccc2)C,0 +hansen_83-41-0,[O-][N+](=O)c1cccc(c1C)C,1 +hansen_3836-23-5,CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,0 +hansen_108-03-2,[O-][N+](=O)CCC,0 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