Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c3cc2c(N1CC(CC(=O)O)OCC1)ncnc2n3 |
InChI | InChI | 1.03 | InChI=1S/C12H14N4O3/c17-10(18)5-8-6-16(3-4-19-8)12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8H,3-6H2,(H,17,18)(H,13,14,15)/t8-/m1/s1 |
InChIKey | InChI | 1.03 | PRFABXNJKOXNTN-MRVPVSSYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]ccc23 |
SMILES | CACTVS | 3.385 | OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]ccc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CCO[C@@H](C3)CC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CCOC(C3)CC(=O)O |