5386
  -OEChem-10051722063D

 23 24  0     1  0  0  0  0  0999 V2000
    2.1760   -2.3572    0.1560 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.6788   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1642    2.6476   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -0.1715    0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    0.3426   -0.1653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    1.2441   -0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    0.4504   -0.2941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3490    0.4618    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -0.1703    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.2194   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    1.4954   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -0.9223   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -1.1260    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    0.0037    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    1.3491   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    1.4673    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -0.1591    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -0.5889    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    0.5718    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -2.1394    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552   -1.4673   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -1.7766   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    2.0575    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09256

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CN(C2CCCO2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)

> <INCHI_KEY>
WFWLQNSHRPWKFK-UHFFFAOYSA-N

> <FORMULA>
C8H9FN2O3

> <MOLECULAR_WEIGHT>
200.169

> <EXACT_MASS>
200.059720321

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.52480574484032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.023826538333333702

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.078830885976586

> <JCHEM_PKA_STRONGEST_BASIC>
-4.251792191433699

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
44.501400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tegafur

> <JCHEM_VEBER_RULE>
0

$$$$