種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(N4CCN(c3ccc(Nc2nc(c1cnc(n1C(C)C)C)ccn2)cc3)CC4)CO |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2 |
SMILES | CACTVS | 3.341 | CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)N4CCN(CC4)C(=O)CO |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)N4CCN(CC4)C(=O)CO |
InChI | InChI | 1.03 | InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27) |
InChIKey | InChI | 1.03 | PVTKDXZNSUHUMO-UHFFFAOYSA-N |