種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O1c3c(OC1)c2c[n+](c5c(c2cc3)ccc6cc4OCOc4cc56)C |
SMILES_CANONICAL | CACTVS | 3.370 | C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 |
SMILES | CACTVS | 3.370 | C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6 |
SMILES | OpenEye OEToolkits | 1.7.0 | C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6 |
InChI | InChI | 1.03 | InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 |
InChIKey | InChI | 1.03 | INVGWHRKADIJHF-UHFFFAOYSA-N |