8361
  -OEChem-10061700103D

 26 27  0     0  0  0  0  0  0999 V2000
    0.5798    0.6452    0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -2.2579   -0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.2638   -0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.0531   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.9445   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    1.3916    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    0.3859    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -0.2810   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605   -0.6034    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535    1.7326    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.7351    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    0.9325   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -0.4064    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    0.6728   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -0.6658    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.1261   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    2.1939    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304   -1.3699    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    2.7750    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3724    1.0009    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    1.5548   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.8259    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    1.0930   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -1.2880    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -0.3281   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -2.8002   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  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 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11071

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=CC=C1C(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H

> <INCHI_KEY>
ZQBAKBUEJOMQEX-UHFFFAOYSA-N

> <FORMULA>
C13H10O3

> <MOLECULAR_WEIGHT>
214.2167

> <EXACT_MASS>
214.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002141817804259806

> <JCHEM_AVERAGE_POLARIZABILITY>
21.957786270371987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.981115907

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.668286297345222

> <JCHEM_PKA_STRONGEST_BASIC>
-4.29125466160739

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
59.84180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$