560107
  -OEChem-03081813093D

 24 25  0     1  0  0  0  0  0999 V2000
   -2.5206    2.2434   -0.4508 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    1.0745    1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -1.6035   -1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -2.5045    0.6152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613   -0.0586   -0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -0.1980    0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -1.2865    0.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791   -0.1738    0.5145 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2603   -0.2687   -0.7867 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4857    0.5599   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    1.6667    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -1.4082    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    0.9985    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022    1.0791   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -0.1204   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -0.9812    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.1725   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.9263   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -0.0297    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1106    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    2.4608   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    1.9010   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -1.5755   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -2.1440    0.1956 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  9  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
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 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>
DBMET02001

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1CCOC1N1C=C(F)C(=O)NC1=O

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

> <INCHI_KEY>
LSPXWMNNFIJOEM-UHFFFAOYSA-N

> <FORMULA>
C8H9FN2O4

> <MOLECULAR_WEIGHT>
216.168

> <EXACT_MASS>
216.054634941

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.351458144299492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-0.8951696086666663

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.81714699490459

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.074416647069453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.357961809907131

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
45.70890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$