7075
  -OEChem-10051721033D

 24 25  0     0  0  0  0  0  0999 V2000
    3.0564   -1.9870   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.5234    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    0.1797   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    0.0646   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -0.9690   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.4393    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    0.0074    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    0.0104   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -0.8579   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    1.5504    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.4017    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148   -0.1040    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -0.1009   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -0.1581    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -1.9563   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    2.3448    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    0.0482    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    0.0537   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    2.5379    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -0.1486    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -0.1431   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1935   -0.2448    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -1.7236   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833    1.4676    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  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  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07478

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(O)C=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,13-14H

> <INCHI_KEY>
QDNPCYCBQFHNJC-UHFFFAOYSA-N

> <FORMULA>
C12H10O2

> <MOLECULAR_WEIGHT>
186.2066

> <EXACT_MASS>
186.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006425062817668401

> <JCHEM_AVERAGE_POLARIZABILITY>
19.88725116752188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1,1'-biphenyl]-3,4-diol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.013340534666666

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.59349647960352

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.18963138575036

> <JCHEM_PKA_STRONGEST_BASIC>
-6.291372623333359

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
55.156000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$