Mrv0541 06091413222D          

 23 25  0  0  0  0            999 V2000
   -1.1800    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  4  0  0  0
 20 16  2  0  0  0  0
 21 14  2  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021209

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(O)=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)

> <INCHI_KEY>
CPEUVMUXAHMANV-UHFFFAOYSA-N

> <FORMULA>
C16H12FN3O3

> <MOLECULAR_WEIGHT>
313.2832

> <EXACT_MASS>
313.08626947

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.229898340215158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]methoxycarboximidic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
4.097200484666667

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.405593847584973

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.082789145637529

> <JCHEM_PKA_STRONGEST_BASIC>
1.9170796588089605

> <JCHEM_POLAR_SURFACE_AREA>
87.57000000000001

> <JCHEM_REFRACTIVITY>
82.74430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flubenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flubendazole

> <CAS>
31430-15-6

> <SYNONYMS>
Flubendazol

$$$$