Mrv1909 12141922262D          

 11 11  0  0  0  0            999 V2000
    0.3253   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    0.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    1.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499   -1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13740

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(C)CC(=O)NC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)

> <INCHI_KEY>
ORRZGUBHBVWWOP-UHFFFAOYSA-N

> <FORMULA>
C8H13NO2

> <MOLECULAR_WEIGHT>
155.197

> <EXACT_MASS>
155.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6028230851642178e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
16.215296854647086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl-4-methylpiperidine-2,6-dione

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.48273198533333317

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.795107450104233

> <JCHEM_PKA_STRONGEST_BASIC>
-5.92868206080426

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
40.5071

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bemegride

> <SYNONYMS>
Bemegrida; Bemegride; Bemegridum

> <INTERNATIONAL_BRANDS>
Eukraton; Malysol; Megibal; Megimid; Megimide

$$$$