種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O(CCC1CCOCC1)C4CC(Oc3ccc(c2nncc2CN(CCNC)C)cc3)C4 |
InChI | InChI | 1.03 | InChI=1S/C25H38N4O3/c1-26-10-11-29(2)18-21-17-27-28-25(21)20-3-5-22(6-4-20)32-24-15-23(16-24)31-14-9-19-7-12-30-13-8-19/h3-6,17,19,23-24,26H,7-16,18H2,1-2H3,(H,27,28)/t23-,24- |
InChIKey | InChI | 1.03 | QMDKVNSQXPVCRD-RQNOJGIXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNCCN(C)Cc1c[nH]nc1c2ccc(O[C@H]3C[C@@H](C3)OCCC4CCOCC4)cc2 |
SMILES | CACTVS | 3.385 | CNCCN(C)Cc1c[nH]nc1c2ccc(O[CH]3C[CH](C3)OCCC4CCOCC4)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CNCCN(C)Cc1c[nH]nc1c2ccc(cc2)OC3CC(C3)OCCC4CCOCC4 |
SMILES | OpenEye OEToolkits | 1.9.2 | CNCCN(C)Cc1c[nH]nc1c2ccc(cc2)OC3CC(C3)OCCC4CCOCC4 |