Mrv1718010311713092D          

 21 22  0  0  0  0            999 V2000
    0.4397   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -0.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3292   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -1.4580    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0996    0.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  6  5  1  1  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
DB08565

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CC1=CC=CC2=CC=CC=C12)[B-](O)(O)O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17BNO4/c1-10(17)16-14(15(18,19)20)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-20H,9H2,1H3,(H,16,17)/q-1/t14-/m0/s1

> <INCHI_KEY>
XDFLCBUAVBYWFW-AWEZNQCLSA-N

> <FORMULA>
C14H17BNO4

> <MOLECULAR_WEIGHT>
274.1

> <EXACT_MASS>
274.125063503

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.22738663346019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-acetamido-2-(naphthalen-1-yl)ethyl]trihydroxyboranuide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.2342000000000004

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.17817464009877

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.737057154707465

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1996251240161762

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
71.43290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R)-1-acetamido-2-(naphthalen-1-yl)ethyl]trihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08565

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-1-naphthyl-2-acetamido-ethane boronic acid

$$$$