Mrv0541 06201411042D          

 18 18  0  0  0  0            999 V2000
   -3.5723    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  4  0  0  0
 13 10  2  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018655

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCN=C(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>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.844932341952404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-N-hexyl-4-hydroxy-2-oxo-1,2-dihydropyrimidine-1-carboximidic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.623032023666667

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.346913485785168

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.54914244321593

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917724012437623

> <JCHEM_POLAR_SURFACE_AREA>
85.49000000000001

> <JCHEM_REFRACTIVITY>
63.2305

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HCFU

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carmofur

> <CAS>
61422-45-5

$$$$