Mrv1572004191602192D          

 27 29  0  0  0  0            999 V2000
    0.6362    3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8696    2.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9134    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4719    3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6764    3.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1288    1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6872    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2895    3.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0850    2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    3.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5157    2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1180    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    3.9216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525    5.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311    1.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  4  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  2  0  0  0  0
 25  3  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  2  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008297

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=NN(C)C(C(=O)NCC2=CC=C(OC3=CC=C(C)C=C3)C=C2)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)

> <INCHI_KEY>
WPALTCMYPARVNV-UHFFFAOYSA-N

> <FORMULA>
C21H22ClN3O2

> <MOLECULAR_WEIGHT>
383.88

> <EXACT_MASS>
383.1400547

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.93988100041594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-3-ethyl-1-methyl-N-{[4-(4-methylphenoxy)phenyl]methyl}-1H-pyrazole-5-carboxamide

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.569555739333335

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.34010734482679

> <JCHEM_PKA_STRONGEST_BASIC>
1.6305886705870303

> <JCHEM_POLAR_SURFACE_AREA>
56.150000000000006

> <JCHEM_REFRACTIVITY>
118.73179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolfenpyrad

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tolfenpyrad

> <CAS>
129558-76-5

$$$$