Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n1c(c2ncn(c2nc1)C4CC3(CO)CCC4C3)N |
InChI | InChI | 1.03 | InChI=1S/C13H17N5O/c14-11-10-12(16-6-15-11)18(7-17-10)9-4-13(5-19)2-1-8(9)3-13/h6-9,19H,1-5H2,(H2,14,15,16)/t8-,9-,13-/m0/s1 |
InChIKey | InChI | 1.03 | JHMDCTCOXQJTFX-RVBZMBCESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@H]3C[C@]4(CO)CC[C@H]3C4 |
SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3C[C]4(CO)CC[CH]3C4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@]4(CC[C@H]3C4)CO)N |
SMILES | OpenEye OEToolkits | 1.9.2 | c1nc(c2c(n1)n(cn2)C3CC4(CCC3C4)CO)N |