14130
  -OEChem-10061700183D

 33 33  0     1  0  0  0  0  0999 V2000
    4.7149   -1.1507    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -0.4647   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -1.2508   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.8229   -0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -0.1705   -0.0866 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5726    0.7290   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -0.0398   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    0.4948   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    0.6328    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433    1.4970    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -0.8222   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.1489   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    1.1729   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -1.1465   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    0.3418    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118   -0.4971    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -0.6993   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    1.4919   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    1.2390    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    1.1309    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9563   -0.0299    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    1.3897   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763    1.8082    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    2.5303    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162   -1.6492   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.9833    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215   -2.1775   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -0.6868    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    0.7160    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    1.1868   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    0.0940    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8090   -0.9000   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998   -1.3544    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13278

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LIAWQASKBFCRNR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCOC1=CC=C(NC(=O)CC(C)O)C=C1

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

> <INCHI_KEY>
LIAWQASKBFCRNR-UHFFFAOYSA-N

> <FORMULA>
C12H17NO3

> <MOLECULAR_WEIGHT>
223.272

> <EXACT_MASS>
223.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.735730013137903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-ethoxyphenyl)-3-hydroxybutanamide

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.2464325873333337

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.700032239753298

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577763623212089

> <JCHEM_PKA_STRONGEST_BASIC>
-2.604390669563262

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
62.9532

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bucetin

> <JCHEM_VEBER_RULE>
0

$$$$