559992
  -OEChem-03081813103D

 24 25  0     1  0  0  0  0  0999 V2000
   -2.5958    2.2883   -0.1700 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034    0.8148    1.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -0.5231   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -2.6163    0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    0.0296   -0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.2971    0.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -1.2989    0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -0.3381    0.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0805   -0.3213   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.3958   -0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9008    1.4152    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -1.4855    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    0.9416    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.0836   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -0.0887   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -1.2246    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    0.2589   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -1.3328   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.8436   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.6905    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.3191   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    1.8268    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921   -0.8182    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -2.1399   -0.0088 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 10  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
 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>
DBMET02002

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1COC(C1)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9FN2O4/c9-5-2-11(8(14)10-7(5)13)6-1-4(12)3-15-6/h2,4,6,12H,1,3H2,(H,10,13,14)

> <INCHI_KEY>
PYMAPGFRXCXQCU-UHFFFAOYSA-N

> <FORMULA>
C8H9FN2O4

> <MOLECULAR_WEIGHT>
216.168

> <EXACT_MASS>
216.054634941

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.239229838445883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.6848262266666663

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.34972132909617

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.078670537824111

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0902355973576343

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
45.295300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$