diff options
Diffstat (limited to 'data/hansen.csv')
| -rw-r--r-- | data/hansen.csv | 13024 |
1 files changed, 6512 insertions, 6512 deletions
diff --git a/data/hansen.csv b/data/hansen.csv index f69ea50..3714e6a 100644 --- a/data/hansen.csv +++ b/data/hansen.csv @@ -1,6513 +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 -hansen_70585-52-3,OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-],1 -hansen_87425-68-1,OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,1 -hansen_24370-25-0,NC(=O)Nc1nc2c([nH]1)cccc2,1 -hansen_NOCAS_M453,C[C@H](CCC(=O)c1cocc1)O,0 -hansen_4106-66-5,Nc1ccc2c(c1)oc1c2cccc1,1 -hansen_1576-67-6,Cc1ccc2c(c1)c1cc(C)ccc1cc2,1 -hansen_146177-65-3,Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,1 -hansen_112380-29-7,CCN(/C(=N/O)/C=O)N=O,1 -hansen_484-23-1,NNc1nnc(c2c1cccc2)NN,1 -hansen_110-26-9,C=CC(=O)NCNC(=O)C=C,1 -hansen_88020-91-1,OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,0 -hansen_28652-72-4,Cc1ccccc1c1ccccc1,0 -hansen_67278-88-0,Cc1cc(O)c2c(c1)C(=O)C13C4(C2=O)C(=O)C2C(C1C1C(C3C(=O)C34C(=O)c4c(O)cc(cc4C(=O)C213)C)C)C,0 -hansen_542-02-9,Cc1nc(N)nc(n1)N,0 -hansen_1007-28-9,CCNc1nc(N)nc(n1)Cl,0 -hansen_64188-65-4,C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,1 -hansen_122-56-5,CCCCB(CCCC)CCCC,1 -hansen_111348-61-9,CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl,1 -hansen_29350-73-0,C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,1 -hansen_63980-20-1,CCNN=NCC,1 -hansen_554-84-7,Oc1cccc(c1)[N+](=O)[O-],1 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