Mrv1652307282022232D          
 
 26 27  0  0  0  0            999 V2000
   14.8913  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4475   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4475  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7463   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350   -9.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363   -9.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925   -8.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -10.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -11.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6338  -11.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -11.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -10.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238   -8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3263   -8.5388    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3925

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC=C(C=C1)C(=O)NN(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)

> <INCHI_KEY>
QYPNKSZPJQQLRK-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O2

> <MOLECULAR_WEIGHT>
352.4699

> <EXACT_MASS>
352.21507815

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68849389597964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-4-ethylbenzohydrazide

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.351079726333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.127173280604739

> <JCHEM_PKA_STRONGEST_BASIC>
-3.191229114933454

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
107.0997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-4-ethylbenzohydrazide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3925

> <NAME>
Tebufenozide

> <CAS>
112410-23-8

> <SYNONYMS>
3,5-Dimethylbenzoic acid 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide; N'-(t-butyl)-n'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine

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

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