999
  -OEChem-10051722073D

 18 18  0     0  0  0  0  0  0999 V2000
    3.5314    0.0473    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -0.0884   -1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.0141    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.0238    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    1.2170    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -1.1978    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    1.2080   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.2070   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -0.0040   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -0.0130   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -0.8398    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.9248    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    2.1680    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -2.1420    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    2.1445   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -2.1506   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -0.0111   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    0.0230   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09269

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

> <INCHI_KEY>
WLJVXDMOQOGPHL-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9964891187502564

> <JCHEM_AVERAGE_POLARIZABILITY>
13.849901131444868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylacetic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.610994105333333

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.546943579612796

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
37.3656

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$