Mrv1572004191602182D          

 15 16  0  0  0  0            999 V2000
   -0.0986   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.5773    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    1.0674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    1.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  3  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008261

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=CC(C2=CNC=C2C#N)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H

> <INCHI_KEY>
FKLFBQCQQYDUAM-UHFFFAOYSA-N

> <FORMULA>
C11H6Cl2N2

> <MOLECULAR_WEIGHT>
237.08

> <EXACT_MASS>
235.9908036

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
22.122772235840547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,3-dichlorophenyl)-1H-pyrrole-3-carbonitrile

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.7645408316666664

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.83463490044835

> <JCHEM_POLAR_SURFACE_AREA>
39.58

> <JCHEM_REFRACTIVITY>
61.28420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenpiclonil

> <JCHEM_VEBER_RULE>
1

> <NAME>
Fenpiclonil

> <CAS>
74738-17-3

$$$$