種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCn4c(nc1c4ncnc1NC3CCN(C(C2CC2)=O)C3)c5cnc(nc5)C |
InChI | InChI | 1.03 | InChI=1S/C20H24N8O/c1-3-28-18(14-8-21-12(2)22-9-14)26-16-17(23-11-24-19(16)28)25-15-6-7-27(10-15)20(29)13-4-5-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,23,24,25)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | DADGJAZOHPBTCZ-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCn1c2ncnc(N[C@H]3CCN(C3)C(=O)C4CC4)c2nc1c5cnc(C)nc5 |
SMILES | CACTVS | 3.385 | CCn1c2ncnc(N[CH]3CCN(C3)C(=O)C4CC4)c2nc1c5cnc(C)nc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCn1c2c(c(ncn2)N[C@H]3CCN(C3)C(=O)C4CC4)nc1c5cnc(nc5)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c2c(c(ncn2)NC3CCN(C3)C(=O)C4CC4)nc1c5cnc(nc5)C |