175468
  -OEChem-10051719543D

 38 37  0     0  0  0  0  0  0999 V2000
    9.0076    0.6802    0.0488 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.6806   -0.5592    0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6055    1.4381    0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    0.3046   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -0.5678   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -0.5515    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    0.2388   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    0.3221    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -0.5768   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201   -0.4825    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556    0.2354   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    0.3914    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127   -0.6253    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -0.4635    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676    0.2159    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    0.9785    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    0.9318   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -1.2628   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854   -1.1798    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -1.2075   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -1.1969    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    0.9738    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    0.8141   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    0.9511    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    1.0013   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -1.1736    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -1.2926   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237   -1.1445   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -1.1292    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968    0.8148   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346    0.9671    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    1.0195   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653    1.0716    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   -1.2251    0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861   -1.2953   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5140   -1.0987   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -1.0820    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4993   -0.0200    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02405

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCCCCCCCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)

> <INCHI_KEY>
YYKBWYBUCFHYPR-UHFFFAOYSA-N

> <FORMULA>
C12H23BrO2

> <MOLECULAR_WEIGHT>
279.214

> <EXACT_MASS>
278.088142627

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9911254106549637

> <JCHEM_AVERAGE_POLARIZABILITY>
29.299251756081503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-bromododecanoic acid

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
4.5817166196666665

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
66.6428

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$