71157
  -OEChem-12011922423D

 36 37  0     0  0  0  0  0  0999 V2000
   -3.3682   -2.0474   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.1626    1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.2327   -0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    0.0601   -0.8757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    1.4895    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    1.1521    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -0.3147    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825   -0.8599    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    0.1594   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    0.1280   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0135   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    1.1976   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -1.2155   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    1.1517    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -1.2614    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    2.5301   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -2.5006   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   -0.0778    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    2.2586   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    1.7976    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246    1.2563   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907    1.7978    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565   -0.8389    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -0.4245    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725   -0.7669   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    1.0178   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.0154   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351    2.0639    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465   -2.2104    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    2.5822   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.7114    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    3.3476   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -2.5773    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.5687   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -3.3702   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -0.1136    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  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
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13082

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(C)=C1NC(=O)CN1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)

> <INCHI_KEY>
NGHTXZCKLWZPGK-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O2

> <MOLECULAR_WEIGHT>
246.31

> <EXACT_MASS>
246.136827828

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.598551657921583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.5831947519999996

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.745937834840445

> <JCHEM_PKA_STRONGEST_BASIC>
-1.977443220151946

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
71.5989

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$