Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C16H17ClN4O2/c1-9(22)14-12(7-19-8-13(14)17)11-5-10-3-2-4-21(16(18)23)15(10)20-6-11/h5-9,22H,2-4H2,1H3,(H2,18,23)/t9-/m0/s1 |
InChIKey | InChI | 1.03 | QDAISIXQQMBVSS-VIFPVBQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2)C(N)=O |
SMILES | CACTVS | 3.385 | C[CH](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2)C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1c(cncc1Cl)c2cc3c(nc2)N(CCC3)C(=O)N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1c(cncc1Cl)c2cc3c(nc2)N(CCC3)C(=O)N)O |