Mrv1718004261821442D          

 16 16  0  0  0  0            999 V2000
   -0.3764    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -0.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    0.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
  8 10  2  0  0  0  0
  4  5  2  0  0  0  0
  9 11  1  0  0  0  0
  5  6  1  0  0  0  0
  2 12  1  0  0  0  0
  6  1  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13346

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOC1=CC=C(CC(=O)NO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)

> <INCHI_KEY>
MXJWRABVEGLYDG-UHFFFAOYSA-N

> <FORMULA>
C12H17NO3

> <MOLECULAR_WEIGHT>
223.272

> <EXACT_MASS>
223.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.582917439231654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-butoxyphenyl)-N-hydroxyacetamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.9670975133333335

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.164112723240702

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.859258213503633

> <JCHEM_PKA_STRONGEST_BASIC>
-4.840325433523242

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
61.2892

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bufexamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13346

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Bufexamac

> <SYNONYMS>
2-(p-Butoxyphenyl)-acetohydroxamic acid; 4-Butoxy-N-hydroxybenzeneacetamide; 4-Butoxyphenylacetohydroxamic acid; Acide p-butoxyphenylacethydroxamique; Bufexamac; bufexamaco; bufexamacum; Bufexamic acid; p-Butoxyphenylacetohydroxamic acid

> <PRODUCTS>
Norfemac Cream - 5%; Norfemac Ointment - 5%

$$$$