4162
  -OEChem-10051719293D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.2338   -1.8910   -0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    1.3103    0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    1.9332    0.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -0.3302   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    0.2391    0.2836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9067   -0.7634   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -0.2327   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708   -1.4109    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    1.0258    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    1.6326   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -0.0682   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    0.1595   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -1.6040    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    0.1618    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.5040   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -1.1908   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -1.1567    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -2.3697    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    1.7277   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    2.3952    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    2.8613    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -1.0560    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    0.6702    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -0.0655   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.1682   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -0.5471   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194    0.1716   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -0.6828    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -1.9873    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -2.3408    2.4859 H   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
  3 21  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
  5 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01107

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$