Mrv1909 12152018142D          

 31 33  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -5.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -5.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -5.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -4.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -4.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263   -6.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -7.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -6.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317   -6.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -7.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -7.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -6.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16164

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=C(C)C(\C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+

> <INCHI_KEY>
YYJNOYZRYGDPNH-MFKUBSTISA-N

> <FORMULA>
C24H27N3O4

> <MOLECULAR_WEIGHT>
421.497

> <EXACT_MASS>
421.200156361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.679572228669189e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
46.93887471532873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl 4-({[(E)-[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino]oxy}methyl)benzoate

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.003906816666667

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5664948957191154

> <JCHEM_POLAR_SURFACE_AREA>
74.94

> <JCHEM_REFRACTIVITY>
130.37850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16164

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fenpyroximate

> <SYNONYMS>
Fenpryroximate; Fenpyroximate (z,e); Fujimite; Sequel

$$$$