448993
  -OEChem-10051720023D

 22 22  0     1  0  0  0  0  0999 V2000
    1.5857   -2.4771    0.0917 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    2.3571    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    0.4454   -1.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -0.2156   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -0.3944    1.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    0.0839   -0.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    1.3158    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    1.2643   -0.1192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0134    0.1399   -0.3956 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8702   -0.0546    0.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2704   -1.1639   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -1.2496    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -0.0514    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.3361    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    2.2714   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    1.3958   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -0.0336    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -2.0794   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    2.2686    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.3441   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    0.5642   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851   -0.5227    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02786

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)C[C@@](O)(C=C(F)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1

> <INCHI_KEY>
DGZQZSSRYAJDAX-XAHCXIQSSA-N

> <FORMULA>
C7H9FO5

> <MOLECULAR_WEIGHT>
192.1418

> <EXACT_MASS>
192.043401603

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999760186027563

> <JCHEM_AVERAGE_POLARIZABILITY>
15.868804065452808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5R)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-1.8222785973333337

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.477864324839127

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.386915067072175

> <JCHEM_PKA_STRONGEST_BASIC>
-3.268024803781746

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
39.323699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$