11713
  -OEChem-05011813103D

 12 11  0     1  0  0  0  0  0999 V2000
    0.6894    1.7220    0.1236 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570    0.0628   -0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -0.1630   -0.3650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8293   -0.6852    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -0.9366    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -0.1552   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -0.5988    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -1.7363    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -1.9907   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.5391   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -0.8907    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.3058    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  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>
DBMET02075

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C([H])C([H])(Br)CO

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

> <INCHI_KEY>
DBTWOTKWIVISQR-UHFFFAOYSA-N

> <FORMULA>
C3H7BrO

> <MOLECULAR_WEIGHT>
138.992

> <EXACT_MASS>
137.968028

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.222382076030897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromopropan-1-ol

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.7479830626666666

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.535700674527885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0018845249615014

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.0069

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromopropan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$