Mrv1652307282022162D          

 23 24  0  0  0  0            999 V2000
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   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    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
   -3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.0616    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
   -4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    1.8904    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
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -2.7666    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3926

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)

> <INCHI_KEY>
ZZYSLNWGKKDOML-UHFFFAOYSA-N

> <FORMULA>
C18H24ClN3O

> <MOLECULAR_WEIGHT>
333.856

> <EXACT_MASS>
333.160790112

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.81696970596745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.100903437666667

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.318155492347291

> <JCHEM_PKA_STRONGEST_BASIC>
1.630586580090282

> <JCHEM_POLAR_SURFACE_AREA>
46.92

> <JCHEM_REFRACTIVITY>
106.1157

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tebufenpyrad

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3926

> <NAME>
Tebufenpyrad

> <CAS>
119168-77-3

> <SYNONYMS>
4-chloro-N-((4-(1,1-Dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide; N-(4-t-Butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide; Pyranica

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Ester; Insecticide; Synthetic Compound

$$$$