Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(c1ccccc1Cc2ccccc2)NC([B-](O)(O)O)C |
SMILES_CANONICAL | CACTVS | 3.352 | C[C@@H](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O |
SMILES | CACTVS | 3.352 | C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | [B-]([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O |
SMILES | OpenEye OEToolkits | 1.6.1 | [B-](C(C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)O |
InChI | InChI | 1.03 | InChI=1S/C16H19BNO4/c1-12(17(20,21)22)18-16(19)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12,20-22H,11H2,1H3,(H,18,19)/q-1/t12-/m1/s1 |
InChIKey | InChI | 1.03 | KXUAFLYMMJHXHZ-GFCCVEGCSA-N |