448302
  -OEChem-01132009133D

 14 14  0     1  0  0  0  0  0999 V2000
   -2.5165   -0.7673    0.1482 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    1.7856   -0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    0.1902   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    1.0371    0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -1.2269   -0.2163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    0.9129    0.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1964   -0.4819    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    0.0122    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -1.4619   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    1.2322    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    1.9541    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -2.4780   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -2.0116   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562    1.7415   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04135

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C=C(F)[C@H](O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m0/s1

> <INCHI_KEY>
PRVUBDAKZJCBTI-VKHMYHEASA-N

> <FORMULA>
C4H5FN2O2

> <MOLECULAR_WEIGHT>
132.0931

> <EXACT_MASS>
132.033505619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001047147227074344

> <JCHEM_AVERAGE_POLARIZABILITY>
10.080696926095786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-5-fluoro-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.376170006333333

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.401209464074583

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.99654960678367

> <JCHEM_PKA_STRONGEST_BASIC>
-4.09690733850729

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
26.9728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

$$$$