Mrv1652307282022262D          

 28 30  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
    6.3235   -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
    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
    4.1801    3.2384    0.0000 Cl  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
    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
  9  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22  2  1  4  0  0  0
 22 17  2  0  0  0  0
 23  5  2  0  0  0  0
 23 16  1  0  0  0  0
 24 15  1  4  0  0  0
 24 18  2  0  0  0  0
 25 14  2  0  0  0  0
 26 13  1  0  0  0  0
 26 16  1  0  0  0  0
 26 25  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006312

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)

> <INCHI_KEY>
PSOVNZZNOMJUBI-UHFFFAOYSA-N

> <FORMULA>
C18H14BrCl2N5O2

> <MOLECULAR_WEIGHT>
483.15

> <EXACT_MASS>
480.970793

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
42.94513710291594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
5.327579277340774

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.859334744357547

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.04714763762424

> <JCHEM_PKA_STRONGEST_BASIC>
3.2886487511135494

> <JCHEM_POLAR_SURFACE_AREA>
95.89

> <JCHEM_REFRACTIVITY>
116.35499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006312

> <GENERIC_NAME>
Chlorantraniliprole

$$$$