879
  Mrv1909 11061918042D          

  9  9  0  0  1  0            999 V2000
    4.5080    2.2494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01099

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01099

> <SECONDARY_ACCESSION_NUMBERS>
APRD00299

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Flucytosine

> <SYNONYMS>
5-FC; 5-Fluorocystosine; 5-Fluorocytosine; flucytosina; Flucytosine; Flucytosinum

> <PRODUCTS>
Ancobon; Flucytosine

> <INTERNATIONAL_BRANDS>
Ancotil; Flusine

$$$$