Mrv1902 03141921102D          

 22 23  0  0  0  0            999 V2000
   -1.7861   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2375    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11373

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(\C=N\C1=C(C)C=C(C)C=C1)\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_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.703537113409425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-(2,4-dimethylphenyl)-N-[(E)-[(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>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11373

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Amitraz

> <SYNONYMS>
1,5-di(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene; Amitraz; Amitraze; Amitrazum; N,N'-(methyliminodimethylidyne)bis-2,4-xylidine

> <INTERNATIONAL_BRANDS>
Mitac

$$$$