種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1ccc5OCOc5c1Nc4ncnc3c4cc(OC)c(OCCCN2CCCCC2)c3 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5 |
SMILES | CACTVS | 3.341 | COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c4OCO5)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1cc2c(cc1OCCCN3CCCCC3)ncnc2Nc4c(ccc5c4OCO5)Cl |
InChI | InChI | 1.03 | InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28) |
InChIKey | InChI | 1.03 | QHIMVPIOWKYPSO-UHFFFAOYSA-N |