V35
  Mrv0541 02241214152D          

 18 18  0  0  0  0            999 V2000
   -0.1163    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -0.2284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2597   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -1.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.6409    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    2.0271    2.2466    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.0636    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
  8 16  1  1  0  0  0
  8 18  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  1  16  -1
M  END
> <DATABASE_ID>
DB08692

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC1=CC=C(Cl)C=C1)(NC(C)=O)[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>
InChIKey=FPCXTDQHLFRWCJ-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.223860166353973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
258.070441114

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C10H14BClNO4

> <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_MASS>
258.486

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.178021252489064

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.598454136838148

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4627145917989449

> <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

$$$$