Mrv1718003081813102D          

 15 16  0  0  0  0            999 V2000
    0.1116    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    3.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    2.3093    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -1.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -0.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5  7  2  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02002

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02002

> <NAME>
4-hydroxytegafur

$$$$