V36
  Mrv0541 02241214152D          

 18 18  0  0  0  0            999 V2000
    0.6969    0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -0.3105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4465   -1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -0.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -0.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -1.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -0.7230    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    2.8403    2.1645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -0.0186    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  6  0  0  0
  8 18  1  6  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>
DB08693

> <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-/m0/s1

> <INCHI_KEY>
InChIKey=FPCXTDQHLFRWCJ-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.328806398078672

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID

$$$$