Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O(c1ccc(cc1)C2(N=C(N)CC2)c3cc(ccc3)c4cncnc4)C |
InChI | InChI | 1.03 | InChI=1S/C21H20N4O/c1-26-19-7-5-17(6-8-19)21(10-9-20(22)25-21)18-4-2-3-15(11-18)16-12-23-14-24-13-16/h2-8,11-14H,9-10H2,1H3,(H2,22,25)/t21-/m1/s1 |
InChIKey | InChI | 1.03 | MLDNPVIFXVSEGX-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[C@]2(CCC(=N2)N)c3cccc(c3)c4cncnc4 |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)[C]2(CCC(=N2)N)c3cccc(c3)c4cncnc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1)[C@]2(CCC(=N2)N)c3cccc(c3)c4cncnc4 |
SMILES | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1)C2(CCC(=N2)N)c3cccc(c3)c4cncnc4 |