Mrv1909 12021903422D          

 18 19  0  0  0  0            999 V2000
    0.3815    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    0.8409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -1.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -2.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  9 10  1  0  0  0  0
  2  3  2  0  0  0  0
 10 11  2  0  0  0  0
  5  6  1  0  0  0  0
 10 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13082

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13082

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nefiracetam

> <SYNONYMS>
Nefiracetam; Nefiracetamum

$$$$