8333
  -OEChem-10051720183D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.0686    2.9061   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.6300    0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    0.7712   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    0.0021   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -0.0088   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -0.9658   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    0.0719   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    0.2504    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -0.7537    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.1905    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -1.6853   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -0.6366   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218   -0.4692    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -1.4622    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -1.4370    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -1.4036    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    0.9462   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -1.1705   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238    0.6688   -2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    0.9833    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.8036    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -2.4394   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -0.5902   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -0.2795    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -2.0556    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -1.9982    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -1.9542    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    3.8025    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03588

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)

> <INCHI_KEY>
PYHXGXCGESYPCW-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.2439

> <EXACT_MASS>
212.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973065950306653

> <JCHEM_AVERAGE_POLARIZABILITY>
22.610233233878773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-diphenylacetic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.287784356333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4314729660892995

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.035100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$