6465
  -OEChem-10061700173D

 27 27  0     0  0  0  0  0  0999 V2000
    1.3527    1.9726   -0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -1.3775    1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -1.8838    0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    0.3135   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.3616    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    0.1531   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.8301   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -1.0403    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -0.0997    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -1.5234   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    1.6182    1.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -0.3244   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    1.0466    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    2.3092    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -0.5617   -2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.1048   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    0.1809   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    0.0223    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -1.6536   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -2.2229    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -2.8092    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    0.7111    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    2.0598    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    2.3304    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -1.3299   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    0.3584   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -0.3875   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  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
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 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
M  END
> <DATABASE_ID>
DB13224

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1(CC)C(=O)CCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)

> <INCHI_KEY>
RGEVWUKXWFOAID-UHFFFAOYSA-N

> <FORMULA>
C9H15NO2

> <MOLECULAR_WEIGHT>
169.224

> <EXACT_MASS>
169.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.05592671036216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-diethylpiperidine-2,4-dione

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
1.3417213756666666

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.986435900797204

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.471681034836532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4232977434938348

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
45.6756

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperdione

> <JCHEM_VEBER_RULE>
0

$$$$