Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N1CC(C(C1C(O)=O)CCC[B-](O)(O)O)N |
InChI | InChI | 1.03 | InChI=1S/C8H18BN2O5/c10-6-4-11-7(8(12)13)5(6)2-1-3-9(14,15)16/h5-7,11,14-16H,1-4,10H2,(H,12,13)/q-1/t5-,6+,7+/m1/s1 |
InChIKey | InChI | 1.03 | LCXKCSYMGHLIAH-VQVTYTSYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CN[C@@H]([C@@H]1CCC[B-](O)(O)O)C(O)=O |
SMILES | CACTVS | 3.385 | N[CH]1CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [B-](CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)N)(O)(O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | [B-](CCCC1C(CNC1C(=O)O)N)(O)(O)O |