Mrv1718010311713102D          

 18 18  0  0  0  0            999 V2000
   -1.0717   -2.6812    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.8562    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    0.3572    0.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  7  6  1  1  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
DB08693

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CC1=CC=C(Cl)C=C1)[B-](O)(O)O)C(C)=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-/m0/s1

> <INCHI_KEY>
FPCXTDQHLFRWCJ-JTQLQIEISA-N

> <FORMULA>
C10H14BClNO4

> <MOLECULAR_WEIGHT>
258.486

> <EXACT_MASS>
258.070441114

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38200591531757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-2-(4-chlorophenyl)-1-[(1-hydroxyethylidene)amino]ethyl]trihydroxyboranuide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.7863000000000007

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.190972807339882

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.42020998849888

> <JCHEM_PKA_STRONGEST_BASIC>
1.1677209808984332

> <JCHEM_POLAR_SURFACE_AREA>
93.28000000000002

> <JCHEM_REFRACTIVITY>
60.3092

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R)-2-(4-chlorophenyl)-1-[(1-hydroxyethylidene)amino]ethyl]trihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08693

> <DRUG_GROUPS>
experimental

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

$$$$