5161
  -OEChem-10051719353D

 29 30  0     0  0  0  0  0  0999 V2000
    0.2525    0.6356    0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -1.2461   -1.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    0.2074   -1.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -2.7753    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -1.9104    1.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    0.6985    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    0.3277   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -0.4472    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -0.4817   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404    1.9243   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    0.3787   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -0.3640   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    1.1037    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    2.0075   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    0.8633   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -0.5149   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.0704    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421    0.2612    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -1.7387    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    2.8153   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836   -1.2347    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    1.7561    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    2.9633   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    0.9292   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327   -1.1403   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683    1.6772    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836    0.2363    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -1.7374   -2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -3.6409    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01399

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)

> <INCHI_KEY>
WVYADZUPLLSGPU-UHFFFAOYSA-N

> <FORMULA>
C14H10O5

> <MOLECULAR_WEIGHT>
258.2262

> <EXACT_MASS>
258.05282343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0018889157155657

> <JCHEM_AVERAGE_POLARIZABILITY>
24.925150334179193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxybenzoyloxy)benzoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.6386988149999993

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.668257147887239

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4033106020174717

> <JCHEM_PKA_STRONGEST_BASIC>
-4.291296693421991

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
67.09800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$