1107
  Mrv0541 02231215152D          

 13 13  0  0  1  0            999 V2000
    1.6500    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01107

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)

> <INCHI_KEY>
SIDLZWOQUZRBRU-UHFFFAOYSA-N

> <FORMULA>
C10H17NO2

> <MOLECULAR_WEIGHT>
183.2475

> <EXACT_MASS>
183.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9155349268269146e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
19.952090892432555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-diethyl-5-methylpiperidine-2,4-dione

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.8847076539999998

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.534219268380278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.146638093056243

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
50.250099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01107

> <SECONDARY_ACCESSION_NUMBERS>
APRD00734

> <DRUG_GROUPS>
approved; illicit; withdrawn

> <GENERIC_NAME>
Methyprylon

> <SYNONYMS>
Methyprylon; Methyprylone; Methyprylonum; Metiprilon; Metiprilona; Metiprilone

> <INTERNATIONAL_BRANDS>
Dimerin; Noctan; Noludar

$$$$