種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C23H21BN4O5/c1-28(2)23(30)15-4-13(8-25-9-15)14-5-18-19(11-27-22(18)26-10-14)17-6-16(12-29)20(24(31)32)7-21(17)33-3/h4-12,31-32H,1-3H3,(H,26,27) |
InChIKey | InChI | 1.03 | MFUWKLKLGDWHFU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(B(O)O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C |
SMILES | CACTVS | 3.385 | COc1cc(B(O)O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B(c1cc(c(cc1C=O)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)OC)(O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | B(c1cc(c(cc1C=O)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)OC)(O)O |