Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C1N(C(=N/C1=C\c3c2c(cccc2nc3)N)C(N)C(O)C)CC(=O)O |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]c3cccc(N)c23)C(=O)N1CC(O)=O |
SMILES | CACTVS | 3.341 | C[CH](O)[CH](N)C1=NC(=Cc2c[nH]c3cccc(N)c23)C(=O)N1CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@@H](C1=N/C(=C\c2c[nH]c3c2c(ccc3)N)/C(=O)N1CC(=O)O)N)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(C1=NC(=Cc2c[nH]c3c2c(ccc3)N)C(=O)N1CC(=O)O)N)O |
InChI | InChI | 1.03 | InChI=1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1 |
InChIKey | InChI | 1.03 | JUWJATLABHTRDF-JURWUIOISA-N |