種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)c1ccc(cc1)c4ccc(OCCCCOc2ccc(cc2)Nc3ccccc3C(=O)O)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2 |
SMILES | CACTVS | 3.341 | OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C30H27NO6/c32-29(33)23-9-7-21(8-10-23)22-11-15-25(16-12-22)36-19-3-4-20-37-26-17-13-24(14-18-26)31-28-6-2-1-5-27(28)30(34)35/h1-2,5-18,31H,3-4,19-20H2,(H,32,33)(H,34,35) |
InChIKey | InChI | 1.03 | PBSDQYSNDJNJGR-UHFFFAOYSA-N |