BJI
  Mrv0541 02231216192D          

 19 19  0  0  0  0            999 V2000
   -0.3829    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.6972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0973   -1.1097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    3.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.1097    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -0.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  6  0  0  0
  2 19  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02614

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC(=C1)C(O)=O)(NC(C)=O)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
OBZSRKUYUGJGIM-JTQLQIEISA-N

> <FORMULA>
C11H14BNO5

> <MOLECULAR_WEIGHT>
251.044

> <EXACT_MASS>
251.096503029

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0213198046803704

> <JCHEM_AVERAGE_POLARIZABILITY>
25.27218353306046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R)-2-(dihydroxyboranyl)-2-acetamidoethyl]benzoic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.8841000000000006

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.639445958955259

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.044273366654169

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5935502772807213

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
59.67430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02614

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00712

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid

$$$$