Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(OCC)c1c(c2cnnc2nc1)N3CC(OCC3)CN |
InChI | InChI | 1.03 | InChI=1S/C14H19N5O3/c1-2-21-14(20)11-6-16-13-10(7-17-18-13)12(11)19-3-4-22-9(5-15)8-19/h6-7,9H,2-5,8,15H2,1H3,(H,16,17,18)/t9-/m0/s1 |
InChIKey | InChI | 1.03 | RCMLOOJGYJFCJA-VIFPVBQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[C@@H](CN)C3 |
SMILES | CACTVS | 3.385 | CCOC(=O)c1cnc2[nH]ncc2c1N3CCO[CH](CN)C3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCOC(=O)c1cnc2c(c1N3CCO[C@H](C3)CN)cn[nH]2 |
SMILES | OpenEye OEToolkits | 1.9.2 | CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)cn[nH]2 |