641237
  -OEChem-02212011383D

 12 11  0     1  0  0  0  0  0999 V2000
    2.3156   -0.0135   -0.1127 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -1.3453    0.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -0.0174   -0.3435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5852    0.8032    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    0.5730    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -0.0729   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    0.8198    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.8246   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.5724    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -0.0297   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    1.5985   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -1.8554   -0.2451 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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03335

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1

> <INCHI_KEY>
WEGOLYBUWCMMMY-VKHMYHEASA-N

> <FORMULA>
C3H7BrO

> <MOLECULAR_WEIGHT>
138.991

> <EXACT_MASS>
137.968027493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001206861311552485

> <JCHEM_AVERAGE_POLARIZABILITY>
10.230255035996414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-bromopropan-2-ol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.7479830626666666

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.727896239239426

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9178181849566744

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.0069

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$