Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Clc1cccc(c1Nc4nc2c(cc(cc2)N3CC(NCC3)C)n5c4cnc5)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1CN(CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c2 |
SMILES | CACTVS | 3.341 | C[CH]1CN(CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCN[C@H](C5)C)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCNC(C5)C)Cl |
InChI | InChI | 1.03 | InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | VWJPPYCULHDHBB-HNNXBMFYSA-N |