B2F
  Mrv0541 02241213252D          

 13 13  0  0  0  0            999 V2000
   -0.1554    1.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    0.7949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5591   -0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    1.2074    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    2.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07411

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12BNO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,11-12H,6,10H2/t8-/m0/s1

> <INCHI_KEY>
OAZCLPVPUZOYGA-QMMMGPOBSA-N

> <FORMULA>
C8H12BNO2

> <MOLECULAR_WEIGHT>
164.997

> <EXACT_MASS>
165.096109099

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.526204536009393

> <JCHEM_AVERAGE_POLARIZABILITY>
18.222246887879223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-amino-2-phenylethyl]boronic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.5730402530652235

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.059379068383533

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.07816901528877

> <JCHEM_PKA_STRONGEST_BASIC>
9.652166652320096

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
42.9743

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07411

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENYLALANINE BORONIC ACID

$$$$