Mrv0541 09271209502D          
 
 22 23  0  0  0  0            999 V2000
   14.6463  -10.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6422  -11.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3514  -11.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0689  -11.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731  -10.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3597   -9.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9424  -10.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9424  -11.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596  -11.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685  -11.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685  -10.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596   -9.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0787   -9.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7923  -10.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5058   -9.7970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2192  -10.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9328   -9.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5040   -8.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271  -11.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0842  -11.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9246  -11.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7823  -11.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  3  4  2  0  0  0  0
 16 17  2  0  0  0  0
 17  1  1  0  0  0  0
  4  5  1  0  0  0  0
 15 18  1  0  0  0  0
  5  6  2  0  0  0  0
  8 19  1  0  0  0  0
  7  8  2  0  0  0  0
 10 20  1  0  0  0  0
  8  9  1  0  0  0  0
  2 21  1  0  0  0  0
  9 10  2  0  0  0  0
  4 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3792

> <DATABASE_NAME>
t3db

> <SMILES>
CN(\C=N\C1=CC=C(C)C=C1C)\C=N\C1=C(C)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/b20-12+,21-13+

> <INCHI_KEY>
QXAITBQSYVNQDR-ZIOPAAQOSA-N

> <FORMULA>
C19H23N3

> <MOLECULAR_WEIGHT>
293.406

> <EXACT_MASS>
293.189197751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.71442011683506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-(2,4-dimethylphenyl)-N-[(1E)-[(2,4-dimethylphenyl)imino]methyl]-N-methylmethanimidamide

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
5.411201320666667

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.82537718944982

> <JCHEM_POLAR_SURFACE_AREA>
27.96

> <JCHEM_REFRACTIVITY>
98.0015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N'-(2,4-dimethylphenyl)-N-[(1E)-[(2,4-dimethylphenyl)imino]methyl]-N-methylmethanimidamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3792

> <NAME>
Amitraz

> <CAS>
33089-61-1

> <SYNONYMS>
Mitac

> <TYPES>
Organic Compound; Pesticide; Amine; Insecticide; Synthetic Compound

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