Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C22H21BN4O3/c1-13-6-14(4-5-20(13)23(29)30)19-12-26-21-18(19)8-16(11-25-21)15-7-17(10-24-9-15)22(28)27(2)3/h4-12,29-30H,1-3H3,(H,25,26) |
InChIKey | InChI | 1.03 | MRFQEQSCJZCQMR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C(=O)c1cncc(c1)c2cnc3[nH]cc(c4ccc(B(O)O)c(C)c4)c3c2 |
SMILES | CACTVS | 3.385 | CN(C)C(=O)c1cncc(c1)c2cnc3[nH]cc(c4ccc(B(O)O)c(C)c4)c3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B(c1ccc(cc1C)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)(O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | B(c1ccc(cc1C)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)(O)O |