3059
  -OEChem-10051719243D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.4539    0.5010   -2.1801 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044   -0.6384    0.1568 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    1.3300    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -2.5466    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -1.2710   -0.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    0.4773    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.1880    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.5552    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.7893    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -0.2756    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    0.2103   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -0.1137    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    1.0363    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    2.0688    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.0690   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -0.3929    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -0.3705    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -1.3679   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -1.5721   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    2.6060    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -0.1355    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    3.0956    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893   -0.0511   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -0.6277    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    2.2876    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -3.2763    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00861

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

> <INCHI_KEY>
HUPFGZXOMWLGNK-UHFFFAOYSA-N

> <FORMULA>
C13H8F2O3

> <MOLECULAR_WEIGHT>
250.1976

> <EXACT_MASS>
250.044150532

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999530707222004

> <JCHEM_AVERAGE_POLARIZABILITY>
22.2887580651843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.9098926369999996

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.677467474224828

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.690490099742292

> <JCHEM_PKA_STRONGEST_BASIC>
-6.306963933716663

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.86410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$