Mrv1909 12021904002D          

 18 18  0  0  0  0            999 V2000
    0.7063    1.2406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    2.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -0.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    2.8941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    3.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -2.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -3.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -3.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09010

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)

> <INCHI_KEY>
AOCCBINRVIKJHY-UHFFFAOYSA-N

> <FORMULA>
C11H16FN3O3

> <MOLECULAR_WEIGHT>
257.2614

> <EXACT_MASS>
257.117569598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.65906658215677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-N-hexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carboxamide

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.4359270923333334

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.810617501130789

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.882169930301789

> <JCHEM_PKA_STRONGEST_BASIC>
-8.346319809638858

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
62.38710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09010

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Carmofur

> <SYNONYMS>
Carmofur

> <INTERNATIONAL_BRANDS>
Mifurol; Yamaful

$$$$