Mrv1572004221606572D          

 19 21  0  0  0  0            999 V2000
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    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
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -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    1.1270    0.0000 C   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
    4.7079   -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
   -0.7676    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  4  0  0  0
 16 13  2  0  0  0  0
 17 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020711

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(O)=NC1=NC2=C(N1)C=C(C=C2)C(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)

> <INCHI_KEY>
OXLKOMYHDYVIDM-UHFFFAOYSA-N

> <FORMULA>
C13H13N3O3

> <MOLECULAR_WEIGHT>
259.265

> <EXACT_MASS>
259.095691291

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.92082464559305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-cyclopropanecarbonyl-1H-1,3-benzodiazol-2-yl)methoxycarboximidic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
2.5881311207280486

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.883142061275107

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.285411161075475

> <JCHEM_PKA_STRONGEST_BASIC>
1.8631568418539348

> <JCHEM_POLAR_SURFACE_AREA>
87.57000000000001

> <JCHEM_REFRACTIVITY>
69.75439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciclobendazol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclobendazole

> <CAS>
31431-43-3

$$$$