10831270
  -OEChem-10051721143D

 24 25  0     0  0  0  0  0  0999 V2000
   -1.9663   -3.1482   -0.3333 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557    2.1133    0.6368 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    1.2070   -0.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -0.9736    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    0.6599   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    0.6191   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    1.4999   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -0.7130   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -1.2645   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    0.9484    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224   -0.4338    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.2559    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    0.3807   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -0.3457    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300   -0.2211   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511   -0.5842    0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    2.5745   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -1.3643   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    0.4507    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    0.6611   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -0.6237    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978   -0.4066   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -1.0515    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.9406    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08103

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(Br)C=C(OC2=CC=CC=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H

> <INCHI_KEY>
CRSZEDOZGJPOHP-UHFFFAOYSA-N

> <FORMULA>
C12H8Br2O2

> <MOLECULAR_WEIGHT>
343.999

> <EXACT_MASS>
341.889104794

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5240965984879513

> <JCHEM_AVERAGE_POLARIZABILITY>
26.029816412620384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dibromo-4-phenoxyphenol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.707472928

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.95810746798063

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6887194945639283

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
69.52530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$