種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O1c2c(OC1)cc5c(c2)c4cc3ccc(OC)c(OC)c3c[n+]4CC5 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC |
SMILES | CACTVS | 3.341 | COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5 |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5 |
InChI | InChI | 1.03 | InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 |
InChIKey | InChI | 1.03 | YBHILYKTIRIUTE-UHFFFAOYSA-N |