13319092
  -OEChem-04231811523D

 24 25  0     1  0  0  0  0  0999 V2000
    2.0224    2.4865   -0.2117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.2775    1.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130    1.8363    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -2.7571    0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    0.5821    0.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -0.5486   -0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -1.0949    0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -0.8746   -0.0649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0595   -0.3582   -1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -0.0790   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    0.4387    0.5988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0211   -1.5550    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    0.7877   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    1.1907   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.2227    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -1.9570    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.0939   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.5638   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    0.6274   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138   -1.0198   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    0.2660    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.5258   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    2.1952    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -1.8025    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02058

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1CCC(O1)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9FN2O4/c9-4-3-11(8(14)10-7(4)13)5-1-2-6(12)15-5/h3,5-6,12H,1-2H2,(H,10,13,14)

> <INCHI_KEY>
FIZJAXZTOBDXAI-UHFFFAOYSA-N

> <FORMULA>
C8H9FN2O4

> <MOLECULAR_WEIGHT>
216.168

> <EXACT_MASS>
216.054634941

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.290837493707777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.5690988693333333

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43773334217786

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.078616938611555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9252669868866343

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
45.6417

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$