Mrv0541 02231217382D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04369

> <DATABASE_NAME>
drugbank

> <SMILES>
OB1OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C2H5BO3/c4-3-5-1-2-6-3/h4H,1-2H2

> <INCHI_KEY>
ZBEDLGKSWBORBS-UHFFFAOYSA-N

> <FORMULA>
C2H5BO3

> <MOLECULAR_WEIGHT>
87.87

> <EXACT_MASS>
88.033174492

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010335720832981385

> <JCHEM_AVERAGE_POLARIZABILITY>
8.264396760028363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,2-dioxaborolan-2-ol

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
0.7694000000000001

> <ALOGPS_LOGS>
0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.981147124631443

> <JCHEM_PKA_STRONGEST_BASIC>
-4.799656360012191

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
14.689400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04369

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02853

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,2-Dioxaborolan-2-Ol

$$$$