Mrv1572004191601242D          

 16 17  0  0  0  0            999 V2000
    4.6536   -1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    1.0257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -1.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -0.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536   -0.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -0.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  3  0  0  0  0
 13  1  1  4  0  0  0
 13 10  2  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 14 16  1  4  0  0  0
M  END
> <DATABASE_ID>
CHEM004502

> <DATABASE_NAME>
chemdb

> <SMILES>
CN=C(O)ON=C1C(Cl)C2CC(C#N)C1C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN3O2/c1-13-10(15)16-14-9-7-3-5(8(9)11)2-6(7)4-12/h5-8H,2-3H2,1H3,(H,13,15)

> <INCHI_KEY>
QCQPGRMMDFIQMB-UHFFFAOYSA-N

> <FORMULA>
C10H12ClN3O2

> <MOLECULAR_WEIGHT>
241.68

> <EXACT_MASS>
241.0618043

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.305909926345226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl[({3-chloro-6-cyanobicyclo[2.2.1]heptan-2-ylidene}amino)oxy]carboximidic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.1141855246666665

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8231815635026414

> <JCHEM_PKA_STRONGEST_BASIC>
0.5559450878544848

> <JCHEM_POLAR_SURFACE_AREA>
77.97

> <JCHEM_REFRACTIVITY>
57.721000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl[({3-chloro-6-cyanobicyclo[2.2.1]heptan-2-ylidene}amino)oxy]carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bicyclo[2.2.1]heptane-2-carbonitrile,

> <CAS>
15271-41-7

$$$$