3332
  -OEChem-10051721033D

 28 29  0     0  0  0  0  0  0999 V2000
    5.6472   -0.2247   -0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -1.5816    0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    0.2227    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.6202    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    0.0159   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    0.3365   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    0.3077    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    0.5351   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    0.5063    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    0.8330    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.1120    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -1.2791   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    0.9129    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -1.4781   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -0.3821   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -0.4567   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    0.2720   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    0.2204    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.6201   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.5687    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    1.4045    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    1.4249   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    2.1283    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -2.1447   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727    1.7662    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -2.4865   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -0.5371   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624   -1.0594   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07477

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)

> <INCHI_KEY>
QRZAKQDHEVVFRX-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>
-0.9948542247766801

> <JCHEM_AVERAGE_POLARIZABILITY>
23.128598365241267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1,1'-biphenyl]-4-yl}acetic acid

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.258219467333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.713691362956021

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.50180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$