Mrv1652307282022222D          

 29 31  0  0  0  0            999 V2000
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -3.2361    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -2.8881    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -0.7221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22  9  3  0  0  0  0
 23  2  1  4  0  0  0
 23 18  2  0  0  0  0
 24  5  2  0  0  0  0
 24 17  1  0  0  0  0
 25 16  1  4  0  0  0
 25 19  2  0  0  0  0
 26 15  2  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
 27 26  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006241

> <DATABASE_NAME>
CDB

> <SMILES>
CN=C(O)C1=C(N=C(O)C2=CC(Br)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)

> <INCHI_KEY>
DVBUIBGJRQBEDP-UHFFFAOYSA-N

> <FORMULA>
C19H14BrClN6O2

> <MOLECULAR_WEIGHT>
473.72

> <EXACT_MASS>
472.005014

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
42.46120840886988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-1-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methyl-C-hydroxycarbonimidoyl)phenyl]-1H-pyrazole-5-carboximidic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
4.584847408984802

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.830685398582623

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.06728358125281

> <JCHEM_PKA_STRONGEST_BASIC>
3.308493551258659

> <JCHEM_POLAR_SURFACE_AREA>
119.68

> <JCHEM_REFRACTIVITY>
117.2718

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methyl-C-hydroxycarbonimidoyl)phenyl]pyrazole-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006241

> <GENERIC_NAME>
Cyantraniliprole

$$$$