25129137
  -OEChem-10051721143D

 27 28  0     0  0  0  0  0  0999 V2000
    4.3918   -2.6401    0.3881 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    2.9882   -0.3516 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    0.3547    0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.2965   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.1937    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -0.5269   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    0.9963   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -1.3710    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    0.4169    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.1524    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    1.2149   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    0.1405    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -0.9098   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.0828    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314   -1.1243   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922    0.8683    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004   -0.2353   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -1.5560   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    1.8483   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -2.3795    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    1.4324    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -1.6167   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380    1.9478    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281   -1.9805   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691    1.5603    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6728   -0.4016   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    1.3071   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08101

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(Br)C=C(\C=C\C2=CC=CC=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H/b7-6+

> <INCHI_KEY>
WMVYUPRIADVLTH-VOTSOKGWSA-N

> <FORMULA>
C14H10Br2O

> <MOLECULAR_WEIGHT>
354.037

> <EXACT_MASS>
351.909840236

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8387637774215511

> <JCHEM_AVERAGE_POLARIZABILITY>
29.482252258614245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dibromo-4-[(1E)-2-phenylethenyl]phenol

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.547026780333333

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.2838229481060806

> <JCHEM_PKA_STRONGEST_BASIC>
-7.889623622294561

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
78.73930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$