7191874
  -OEChem-10051719513D

 23 23  0     1  0  0  0  0  0999 V2000
   -2.7123    0.7860    0.4381 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.9652   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -1.6555   -1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -1.9836    0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    2.6126   -0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728    0.5786    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.3692    0.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1653   -0.9657    0.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2238   -0.2209    0.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5446    0.3623   -0.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4773    1.4232    0.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6560   -0.5331    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -2.2863    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -0.8838    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.0031    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    0.2464   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.6884    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -0.6910   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -1.4169    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -0.8219   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -1.6885    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    3.3549   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    0.3560    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02228

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
ZCXUVYAZINUVJD-VFUOTHLCSA-N

> <FORMULA>
C6H11FO5

> <MOLECULAR_WEIGHT>
182.1469

> <EXACT_MASS>
182.059051667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.770311311087173e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
15.641425732035017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.041447444

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.619299486046012

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.02198869960997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810913523790887

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$