77970
  -OEChem-10051720393D

 21 20  0     0  0  0  0  0  0999 V2000
    4.7083   -0.4148   -0.0101 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    0.2351   -0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -0.4404    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    0.4895    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    0.3553    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -0.3025    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -0.5503   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    0.6282   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -1.0955    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -1.0851   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290    1.1224    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.1568   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    1.0000    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    1.0318   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -0.9548    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781   -0.9584   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -1.1997    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -1.1760   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    1.2802    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    1.2359   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272   -0.3814   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04637

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCCCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2

> <INCHI_KEY>
FCMCSZXRVWDVAW-UHFFFAOYSA-N

> <FORMULA>
C6H13BrO

> <MOLECULAR_WEIGHT>
181.071

> <EXACT_MASS>
180.014977685

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.747453354831529e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
16.626520459504775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-bromohexan-1-ol

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.7978677779999996

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394269758813

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594640749514

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
39.3001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$