544
  Mrv1909 01192320212D          

  9  9  0  0  0  0            999 V2000
    4.5080   -0.5692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00655

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)

> <INCHI_KEY>
RAIRJKWTBBDDAR-UHFFFAOYSA-N

> <FORMULA>
C4H5FN2O2

> <MOLECULAR_WEIGHT>
132.0931

> <EXACT_MASS>
132.033505619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00021757858174137782

> <JCHEM_AVERAGE_POLARIZABILITY>
10.219799291567714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-1,3-diazinane-2,4-dione

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-1.037274418

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.045169988981154

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.662291041128908

> <JCHEM_PKA_STRONGEST_BASIC>
-8.424581323370838

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
25.3916

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00655

> <NAME>
5,6-Dihydro-5-fluorouracil

$$$$