11915
  -OEChem-10051719523D

 17 17  0     0  0  0  0  0  0999 V2000
    1.5592   -1.6934    0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -0.0736   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.6263   -0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.2603    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    1.0255    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -1.2468   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    1.3248    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.9476   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -0.5726    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.3382   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    0.4793   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    1.8102    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -2.2531   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    2.3219    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -1.7157   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    0.5703   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855    0.5717   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02279

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

> <INCHI_KEY>
FAQJJMHZNSSFSM-UHFFFAOYSA-N

> <FORMULA>
C8H6O3

> <MOLECULAR_WEIGHT>
150.1314

> <EXACT_MASS>
150.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999514953921523

> <JCHEM_AVERAGE_POLARIZABILITY>
14.074629888520002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-2-phenylacetic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.4904874796666667

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6860857287720954

> <JCHEM_PKA_STRONGEST_BASIC>
-9.541268827596856

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
38.255700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$