Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C18H17BClN2O6/c1-11(23)3-2-6-26-17-12(9-21)8-16(20)18(22-17)28-14-4-5-15-13(7-14)10-27-19(15,24)25/h4-5,7-8,24-25H,2-3,6,10H2,1H3/q-1 |
InChIKey | InChI | 1.03 | LOJMSTUNNGMXAO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c(Cl)cc1C#N |
SMILES | CACTVS | 3.385 | CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c(Cl)cc1C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [B-]1(c2ccc(cc2CO1)Oc3c(cc(c(n3)OCCCC(=O)C)C#N)Cl)(O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | [B-]1(c2ccc(cc2CO1)Oc3c(cc(c(n3)OCCCC(=O)C)C#N)Cl)(O)O |