Mrv0541 09271210052D          
 
 27 28  0  0  0  0            999 V2000
    6.4350  -11.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494  -12.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640  -12.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640  -11.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494  -11.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205  -11.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494  -13.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932  -11.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077  -11.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0222  -11.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5969  -10.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077  -12.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0332  -12.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043  -12.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077  -13.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4512  -10.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3880

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)

> <INCHI_KEY>
QCAWEPFNJXQPAN-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O3

> <MOLECULAR_WEIGHT>
368.4693

> <EXACT_MASS>
368.209992772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.42174890146423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-tert-butyl-N'-(3-methoxy-2-methylbenzoyl)-3,5-dimethylbenzohydrazide

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.748839795666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.903104787930626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0480438754365147

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
108.96189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxyfenozide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3880

> <NAME>
Methoxyfenozide

> <CAS>
161050-58-4

> <SYNONYMS>
3-Methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide; N'-(tert-butyl)-n'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide; N-Tert-butyl-n'-(3-methoxy-O-toluoyl)-3,5-xylohydrazide

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

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