3366
  -OEChem-11061913043D

 13 13  0     0  0  0  0  0  0999 V2000
    2.3815    0.9951   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.4935   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -1.0798    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.7626   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    1.2102   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -0.7730    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.5254    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -0.1306    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.0645    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    2.5660   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.5286   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -2.7295   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01099

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)NC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)

> <INCHI_KEY>
XRECTZIEBJDKEO-UHFFFAOYSA-N

> <FORMULA>
C4H4FN3O

> <MOLECULAR_WEIGHT>
129.0925

> <EXACT_MASS>
129.03383997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.03910804099278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-fluoro-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-1.0381232326666665

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.332576580038925

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.308349974367351

> <JCHEM_PKA_STRONGEST_BASIC>
1.7836182968140246

> <JCHEM_POLAR_SURFACE_AREA>
67.48

> <JCHEM_REFRACTIVITY>
28.1514

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-1,3-oxathiolan-3-ium-3-olate

> <JCHEM_VEBER_RULE>
0

$$$$