446627
  -OEChem-10051720333D

 10  9  0     0  0  0  0  0  0999 V2000
   -1.0174    1.5963    0.0260 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    0.2044   -0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -0.4178    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.1923    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -1.1906   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -1.4821    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    0.0108    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -1.0026   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -2.2262   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -0.2102   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04320

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(Br)=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2

> <INCHI_KEY>
MDFFZNIQPLKQSG-UHFFFAOYSA-N

> <FORMULA>
C3H5BrO

> <MOLECULAR_WEIGHT>
136.975

> <EXACT_MASS>
135.952377429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.198460008794789e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
9.44993628017508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromoprop-2-en-1-ol

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.6141438026666666

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.085932507037969

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1986131214215923

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
24.9582

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$