Mrv1718003081813112D          

 16 17  0  0  0  0            999 V2000
   -0.0446    2.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    0.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    2.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    0.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    3.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    2.5549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -1.8571    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
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02003

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1COC(C1O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9FN2O5/c9-3-1-11(8(15)10-6(3)14)7-5(13)4(12)2-16-7/h1,4-5,7,12-13H,2H2,(H,10,14,15)

> <INCHI_KEY>
DXLBHTLMVGZLFO-UHFFFAOYSA-N

> <FORMULA>
C8H9FN2O5

> <MOLECULAR_WEIGHT>
232.167

> <EXACT_MASS>
232.049549561

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.20515398656574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-1.5854642896666666

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.722346785965495

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.074236323465247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.541740164517095

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
46.806000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02003

> <NAME>
dihydrotegafur

$$$$