Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc2cccc1cc(c(nc12)c3cccnc3C)C(Nc5ncnc4c5ncn4)C |
InChI | InChI | 1.03 | InChI=1S/C22H18ClN7/c1-12-15(6-4-8-24-12)19-16(9-14-5-3-7-17(23)18(14)30-19)13(2)29-22-20-21(26-10-25-20)27-11-28-22/h3-11,13H,1-2H3,(H2,25,26,27,28,29)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | DHDVJIWYMLZLBX-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C |
SMILES | CACTVS | 3.385 | C[CH](Nc1ncnc2[nH]cnc12)c3cc4cccc(Cl)c4nc3c5cccnc5C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)[C@H](C)Nc4c5c([nH]cn5)ncn4 |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(cccn1)c2c(cc3cccc(c3n2)Cl)C(C)Nc4c5c([nH]cn5)ncn4 |