Mrv1718010311713112D          

 19 19  0  0  0  0            999 V2000
   -1.0724   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    0.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7884    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    1.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    1.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    2.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    2.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.8074    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0753   -2.5655    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 16  8  1  0  0  0  0
  8 18  1  1  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 19 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  CHG  1  16  -1
M  END
> <DATABASE_ID>
DB08692

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m1/s1

> <INCHI_KEY>
FPCXTDQHLFRWCJ-SNVBAGLBSA-N

> <FORMULA>
C10H14BClNO4

> <MOLECULAR_WEIGHT>
258.486

> <EXACT_MASS>
258.070441114

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.21322313095567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]trihydroxyboranuide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.24999999999999978

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.178039873809727

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.998435495789636

> <JCHEM_PKA_STRONGEST_BASIC>
-1.19961566486002

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
59.787499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]trihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid

$$$$