Mrv1718012121816222D          

 27 29  0  0  0  0            999 V2000
   -0.3491    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    0.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    2.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -1.0208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    2.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    3.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    3.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -2.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11466

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)N1N=C(CCC(=O)N(C)O)C=C1C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3

> <INCHI_KEY>
XYKWNRUXCOIMFZ-UHFFFAOYSA-N

> <FORMULA>
C20H20ClN3O3

> <MOLECULAR_WEIGHT>
385.85

> <EXACT_MASS>
385.1193192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74665747555564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-N-hydroxy-N-methylpropanamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.4424488593333344

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.525924558649342

> <JCHEM_PKA_STRONGEST_BASIC>
1.3139625796248764

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
104.6697

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tepoxalin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11466

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Tepoxalin

> <SYNONYMS>
5-(p-Chlorophenyl)-1-(p-methoxyphenyl)-N-methylpyrazole-3-propionohydroxamic acid; Tepoxalin; Tepoxalina; Tepoxaline; Tepoxaliume

> <INTERNATIONAL_BRANDS>
Zubrin

$$$$