151118
  -OEChem-10051722443D

 35 35  0     0  0  0  0  0  0999 V2000
   -2.1698   -1.6739   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096   -1.2940    0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.4692    0.1602 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7781   -0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    0.2780    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087    1.5453    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    0.0000   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740   -0.9106    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -0.5402   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.1934   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.1996    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    1.1241   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.4514   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -0.8735    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    1.4502   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -0.0794    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0464    0.6681    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    2.4159    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8988    1.4411    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593    1.7692    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -0.9356   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510    0.8050   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369   -0.0714   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -0.8029    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   -0.9784    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -1.8758    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    1.3564    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -2.2346    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    1.9255   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -1.7000    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    2.4855   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586    1.7653   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.1394   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -0.0254    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    1.4348    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12311

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=CC=C(C=C1)C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O2/c1-9(16)14-11-7-5-10(6-8-11)12(17)15-13(2,3)4/h5-8H,1-4H3,(H,14,16)(H,15,17)

> <INCHI_KEY>
DJKNRCWSXSZACF-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O2

> <MOLECULAR_WEIGHT>
234.299

> <EXACT_MASS>
234.136827828

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.274300429847443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-tert-butyl-4-acetamidobenzamide

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.3392321910000002

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.463622805766072

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.744292519986704

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8383424380474548

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
68.70169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butyl-4-acetamidobenzamide

> <JCHEM_VEBER_RULE>
0

$$$$