Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NC([B-](O)(O)O)Cc2cccc1ccccc12)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)O |
SMILES | CACTVS | 3.341 | CC(=O)N[CH](Cc1cccc2ccccc12)[B-](O)(O)O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [B-]([C@@H](Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | [B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O |
InChI | InChI | 1.03 | InChI=1S/C14H17BNO4/c1-10(17)16-14(15(18,19)20)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-20H,9H2,1H3,(H,16,17)/q-1/t14-/m1/s1 |
InChIKey | InChI | 1.03 | XDFLCBUAVBYWFW-CQSZACIVSA-N |