29539
  -OEChem-10261720083D

 27 27  0     0  0  0  0  0  0999 V2000
    3.2080    0.5711   -0.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -1.8073    0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    1.6352   -0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -0.5177    0.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.2435    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    0.3037   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    1.0269    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -1.2402   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    1.3006    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -0.9667   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -0.5145   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.4520   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    0.0268    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -0.0264    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    1.8196    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -2.2330   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    2.2880    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -1.7620   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -1.2319    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -1.0244   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.7794    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7530   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    0.5517    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491   -0.8148   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.3970    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.8055   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.7952    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01722

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])C([H])([H])[H])N(O)C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO3/c1-3-14-10-6-4-9(5-7-10)11(13)8(2)12/h4-7,13H,3H2,1-2H3

> <INCHI_KEY>
GPMYDZBSYQUDJZ-UHFFFAOYSA-N

> <FORMULA>
C10H13NO3

> <MOLECULAR_WEIGHT>
195.218

> <EXACT_MASS>
195.089543283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.569463314959012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-ethoxyphenyl)-N-hydroxyacetamide

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.0473011480000003

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962996854865361

> <JCHEM_PKA_STRONGEST_BASIC>
-4.793149706798598

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
52.1166

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxyphenacetin

> <JCHEM_VEBER_RULE>
0

$$$$