82112001
  -OEChem-02201919053D

 29 29  0     0  0  0  0  0  0999 V2000
   -1.6907    0.4673   -1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    0.8737   -0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -0.5688    0.5785 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -0.1790    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    1.1732    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -1.1471   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    1.5574   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -0.7629   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -0.8651    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -0.2326   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    0.5893   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    2.2337    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -2.6035    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -0.5357   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -1.4175    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    2.6071   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -1.5037   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -1.9519    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -0.4964    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.8885   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    2.4989   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.9355    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    3.1449    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -2.9272    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -2.8144   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -3.2172   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -0.9967    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065   -0.8866   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335    1.1762    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02248

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(C)=C1NC(=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-8-4-3-5-9(2)11(8)12-10(14)6-7-13/h3-5,13H,6-7H2,1-2H3,(H,12,14)

> <INCHI_KEY>
KTFDFQUFPAMBEX-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.246

> <EXACT_MASS>
193.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.355009748329525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-3-hydroxypropanamide

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.6575636523333332

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.982101143491246

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.395741724883482

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4616092132990586

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
57.404999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

$$$$