種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C1c4c(C2=C1c3c(C(=O)N2CCCC(=O)O)cccc3)cccc4 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O |
SMILES | CACTVS | 3.341 | OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23) |
InChIKey | InChI | 1.03 | AHIJTWCJGCWHMT-UHFFFAOYSA-N |