Mrv0541 05041403442D          

 15 15  0  0  1  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1018   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -1.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -1.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  1  0  0  0
  8  3  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  6  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02786

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02786

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01387

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Anhydro-3-Fluoro-Quinic Acid

$$$$