Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c13nc(ncc1cc(c(N2CCC(N)C2)n3)c5c4ccccc4ccc5)N |
InChI | InChI | 1.03 | InChI=1S/C21H20N6/c22-15-8-9-27(12-15)20-18(10-14-11-24-21(23)26-19(14)25-20)17-7-3-5-13-4-1-2-6-16(13)17/h1-7,10-11,15H,8-9,12,22H2,(H2,23,24,25,26)/t15-/m1/s1 |
InChIKey | InChI | 1.03 | LGFLKSRFTIOLSI-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4cccc5ccccc45 |
SMILES | CACTVS | 3.385 | N[CH]1CCN(C1)c2nc3nc(N)ncc3cc2c4cccc5ccccc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cccc2c3cc4cnc(nc4nc3N5CC[C@H](C5)N)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cccc2c3cc4cnc(nc4nc3N5CCC(C5)N)N |