Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C1CC(CN1c1ncnc2[NH]ccc21)n1cncn1 |
InChI | InChI | 1.06 | InChI=1S/C12H13N7/c1-3-14-11-10(1)12(16-7-15-11)18-4-2-9(5-18)19-8-13-6-17-19/h1,3,6-9H,2,4-5H2,(H,14,15,16)/t9-/m0/s1 |
InChIKey | InChI | 1.06 | XAFNVRMYELKWLB-VIFPVBQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C1CN(C[C@@H]1n2cncn2)c3ncnc4[nH]ccc34 |
SMILES | CACTVS | 3.385 | C1CN(C[CH]1n2cncn2)c3ncnc4[nH]ccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CC[C@H](C3)n4cncn4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CCC(C3)n4cncn4 |