Mrv1718003081813082D          

 15 16  0  0  0  0            999 V2000
    0.5133    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    2.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    0.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    3.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    2.4209    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -0.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -0.2841    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
  7 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
  5  8  2  0  0  0  0
  1  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  2 10  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02001

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02001

> <NAME>
3-hydroxytegafur

$$$$