Mrv1718001121817462D          

 25 26  0  0  0  0            999 V2000
    3.3000   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    0.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    0.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.1977    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.5477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.3727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13957

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(\C=N\N(C(=O)C(F)(F)F)C2=C(C)C=C(C)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+

> <INCHI_KEY>
HYMZAYGFKNNHDN-SSDVNMTOSA-N

> <FORMULA>
C18H17F3N2O2

> <MOLECULAR_WEIGHT>
350.341

> <EXACT_MASS>
350.124212284

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.531054488060136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,4-dimethylphenyl)-2,2,2-trifluoro-N'-[(1E)-(3-methoxyphenyl)methylidene]acetohydrazide

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.992094971

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8894381320537899

> <JCHEM_POLAR_SURFACE_AREA>
41.9

> <JCHEM_REFRACTIVITY>
89.7951

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,4-dimethylphenyl)-2,2,2-trifluoro-N'-[(1E)-(3-methoxyphenyl)methylidene]acetohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13957

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
J147

> <SYNONYMS>
N-(2,4-Dimethylphenyl)-2,2,2-trifluoro-N'-[(E)-(3-methoxyphenyl)methylene]acetohydrazide

$$$$