24826317
  -OEChem-12112018393D

 28 29  0     0  0  0  0  0  0999 V2000
    1.4003   -2.3418   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    2.3182    0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -0.0189    0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -0.9666    0.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427    0.5161   -0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    0.0138    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -1.1762   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    1.2744   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -0.0459    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -1.2513   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    1.2556    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    0.0549   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    0.0551   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.9579   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -0.6455    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.0728    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    0.0485   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -2.0984   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -1.1292   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    1.4009   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    2.1438    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    0.7760    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -0.9734    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    0.9700   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -0.7812   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -1.8089    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.9044   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598   -1.2960    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16016

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CCCC(=O)N1CCC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O2/c14-9-2-1-3-10(15)13(9)5-4-8-6-11-7-12-8/h6-7H,1-5H2,(H,11,12)

> <INCHI_KEY>
DYKZYSKWOHKZMF-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O2

> <MOLECULAR_WEIGHT>
207.233

> <EXACT_MASS>
207.100776671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999998220968961

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34029653190898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(1H-imidazol-5-yl)ethyl]piperidine-2,6-dione

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.7392628733333334

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.938418075849235

> <JCHEM_PKA_STRONGEST_BASIC>
6.749816397328817

> <JCHEM_POLAR_SURFACE_AREA>
66.06

> <JCHEM_REFRACTIVITY>
54.08939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(3H-imidazol-4-yl)ethyl]piperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$