21197599
  -OEChem-03081813113D

 25 26  0     1  0  0  0  0  0999 V2000
    2.8389   -2.2212    0.4259 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -1.1189   -1.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    1.5534    1.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270    0.1680   -0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.4904   -0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438    0.1010    0.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    0.1820   -0.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    1.3007   -0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    0.2181    0.8463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2157    0.1372   -0.4653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2237   -0.5845    0.5353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6498   -1.7031   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    1.4023   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -1.0046   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -1.0661    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    0.1452    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -0.2590    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.9394   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -0.9266    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -2.4958    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -2.1398   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    1.5268    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -1.9149    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -0.4122   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    2.1657   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02003

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1COC(C1O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9FN2O5/c9-3-1-11(8(15)10-6(3)14)7-5(13)4(12)2-16-7/h1,4-5,7,12-13H,2H2,(H,10,14,15)

> <INCHI_KEY>
DXLBHTLMVGZLFO-UHFFFAOYSA-N

> <FORMULA>
C8H9FN2O5

> <MOLECULAR_WEIGHT>
232.167

> <EXACT_MASS>
232.049549561

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.20515398656574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,4-dihydroxyoxolan-2-yl)-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-1.5854642896666666

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.722346785965495

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.074236323465247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.541740164517095

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
46.806000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dihydroxyoxolan-2-yl)-5-fluoro-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$