Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=CC(N)Cc2c1ccc(c(O)c1nc2)NNc3ccccc3 |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](Cc1c[nH]c2c(O)c(NNc3ccccc3)ccc12)C=O |
SMILES | CACTVS | 3.341 | N[CH](Cc1c[nH]c2c(O)c(NNc3ccccc3)ccc12)C=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)NNc2ccc3c(c[nH]c3c2O)C[C@@H](C=O)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)NNc2ccc3c(c[nH]c3c2O)CC(C=O)N |
InChI | InChI | 1.03 | InChI=1S/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/t12-/m0/s1 |
InChIKey | InChI | 1.03 | PSUOZWHAKZSNOB-LBPRGKRZSA-N |