種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)c3cc(OC)ccc3Nc2ccc(Oc1ccccc1)cc2 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(c1)C(O)=O |
SMILES | CACTVS | 3.341 | COc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(c1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1)C(=O)O)Nc2ccc(cc2)Oc3ccccc3 |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1)C(=O)O)Nc2ccc(cc2)Oc3ccccc3 |
InChI | InChI | 1.03 | InChI=1S/C20H17NO4/c1-24-17-11-12-19(18(13-17)20(22)23)21-14-7-9-16(10-8-14)25-15-5-3-2-4-6-15/h2-13,21H,1H3,(H,22,23) |
InChIKey | InChI | 1.03 | YJRDHMUPONVWTE-UHFFFAOYSA-N |