種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C34H35NO6/c1-20(2)6-9-24-29-26(17-28(32(24)37-5)38-18-21-7-8-21)40-27-16-25-23(10-13-34(3,4)41-25)33(30(27)31(29)36)39-19-22-11-14-35-15-12-22/h6,10-17,21H,7-9,18-19H2,1-5H3 |
InChIKey | InChI | 1.03 | ZMZGFAGXALOLIK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1c(OCC2CC2)cc3Oc4cc5OC(C)(C)C=Cc5c(OCc6ccncc6)c4C(=O)c3c1CC=C(C)C |
SMILES | CACTVS | 3.385 | COc1c(OCC2CC2)cc3Oc4cc5OC(C)(C)C=Cc5c(OCc6ccncc6)c4C(=O)c3c1CC=C(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=CCc1c2c(cc(c1OC)OCC3CC3)Oc4cc5c(c(c4C2=O)OCc6ccncc6)C=CC(O5)(C)C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CCc1c2c(cc(c1OC)OCC3CC3)Oc4cc5c(c(c4C2=O)OCc6ccncc6)C=CC(O5)(C)C)C |