CVB
  Mrv0541 02231216152D          

 14 14  0  0  0  0            999 V2000
    1.9061    0.9372    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206    0.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -1.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -0.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    0.9372    0.0000 C   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 14  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
  7 13  1  0  0  0  0
  8  9  2  0  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 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02503

> <DATABASE_NAME>
drugbank

> <SMILES>
OB(O)C1=CC=C(\C=C\C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+

> <INCHI_KEY>
IEMLKNHGGSYOMP-ZZXKWVIFSA-N

> <FORMULA>
C9H9BO4

> <MOLECULAR_WEIGHT>
191.976

> <EXACT_MASS>
192.059389242

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.016026096275389

> <JCHEM_AVERAGE_POLARIZABILITY>
19.79879673094764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.9943000000000002

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.78469982306881

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.472431244832443

> <JCHEM_PKA_STRONGEST_BASIC>
-5.396497155937066

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
47.6054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02503

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01061

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Carboxyvin-2-Yl)Phenylboronic Acid

$$$$