IAP
  Mrv0541 02231215582D          

 14 14  0  0  0  0            999 V2000
    1.8977    0.3086    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -0.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977    1.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.3086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -0.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -0.1039    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02122

> <DATABASE_NAME>
drugbank

> <SMILES>
OB(O)C1=CC=CC(NC(=O)CI)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)

> <INCHI_KEY>
LMHXPDZPXBIIEX-UHFFFAOYSA-N

> <FORMULA>
C8H9BINO3

> <MOLECULAR_WEIGHT>
304.877

> <EXACT_MASS>
304.972017045

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.020683889585183437

> <JCHEM_AVERAGE_POLARIZABILITY>
23.93512307217504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-iodoacetamido)phenyl]boronic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
2.0305

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.955672878183716

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.680061901813662

> <JCHEM_PKA_STRONGEST_BASIC>
-5.431467424777596

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
58.5503

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02122

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01822

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-iodo-acetamido phenylboronic acid

$$$$