Mrv1652307282022232D          

 26 29  0  0  0  0            999 V2000
    2.2211    5.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    3.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -0.8627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    1.0820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    3.8981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    2.5456    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.8969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214    4.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    4.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    1.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  2  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  4  0  0  0
 23 18  2  0  0  0  0
 24 15  2  0  0  0  0
 25  1  1  0  0  0  0
 25  7  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006255

> <DATABASE_NAME>
CDB

> <SMILES>
CN1C=C(C(O)=NC2=CC=CC3=C2C2CCC3C2=C(Cl)Cl)C(=N1)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26)

> <INCHI_KEY>
CCCGEKHKTPTUHJ-UHFFFAOYSA-N

> <FORMULA>
C18H15Cl2F2N3O

> <MOLECULAR_WEIGHT>
398.23

> <EXACT_MASS>
397.0560238

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.47176254356694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[11-(dichloromethylidene)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-3-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboximidic acid

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.578190986333334

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.062934875270995

> <JCHEM_PKA_STRONGEST_BASIC>
0.3067946565540992

> <JCHEM_POLAR_SURFACE_AREA>
50.41

> <JCHEM_REFRACTIVITY>
120.88220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[11-(dichloromethylidene)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-3-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006255

> <GENERIC_NAME>
Benzovindiflupyr

$$$$