70119
  -OEChem-10051720033D

 16 16  0     0  0  0  0  0  0999 V2000
   -3.6061    0.0010    0.2787 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    0.0009    0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -0.0008   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    0.0001   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.2086   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    1.2074   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -1.2080   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    1.2078   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    0.0001    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -0.8801   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.8826   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -2.1563   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    2.1549   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -2.1579    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    2.1580    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -0.7011    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02822

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VEDDBHYQWFOITD-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OCC1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2

> <INCHI_KEY>
VEDDBHYQWFOITD-UHFFFAOYSA-N

> <FORMULA>
C7H7BrO

> <MOLECULAR_WEIGHT>
187.034

> <EXACT_MASS>
185.968027493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.043165925959864e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
15.349257431283258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-bromophenyl)methanol

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.9746486739999995

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.97524049659336

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8096298067900634

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.496700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$