134508
  -OEChem-04112220103D

 17 17  0     1  0  0  0  0  0999 V2000
   -1.5774   -1.7838   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -0.4194    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.0591    0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    0.7986    0.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    1.5631    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.5784   -0.3461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1938    1.2992   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -0.8565   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.1204    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    0.7098   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    1.4574    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.5951    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    1.9792    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    1.4663   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -2.0184    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    0.6475    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    0.1210   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1CCC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)

> <INCHI_KEY>
NPWMTBZSRRLQNJ-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O2

> <MOLECULAR_WEIGHT>
128.131

> <EXACT_MASS>
128.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999998058406472

> <JCHEM_AVERAGE_POLARIZABILITY>
12.01316697535095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopiperidine-2,6-dione

> <JCHEM_LOGP>
-1.5268506133333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.622134907298863

> <JCHEM_PKA_STRONGEST_BASIC>
6.71184693973515

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
30.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-aminopiperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$