種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c4cc(C(=O)OCC)nc4ccc1c3cc(C(=O)NCc2ccc(C(=O)O)cc2)nn3C |
InChI | InChI | 1.03 | InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) |
InChIKey | InChI | 1.03 | MMJPVSDTLGFIQW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1[nH]c2ccc(cc2c1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(O)=O |
SMILES | CACTVS | 3.385 | CCOC(=O)c1[nH]c2ccc(cc2c1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCOC(=O)c1cc2cc(ccc2[nH]1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(=O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | CCOC(=O)c1cc2cc(ccc2[nH]1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(=O)O |