Mrv1652305052017412D          

  9  9  0  0  0  0            999 V2000
    0.2455    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    1.1045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4689    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    1.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    2.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -0.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  2  9  1  6  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109684

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@H]1CCC(=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)/t3-/m0/s1

> <INCHI_KEY>
NPWMTBZSRRLQNJ-VKHMYHEASA-N

> <FORMULA>
C5H8N2O2

> <MOLECULAR_WEIGHT>
128.131

> <EXACT_MASS>
128.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.066753635700708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-aminopiperidine-2,6-dione

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-1.5268506133333333

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.622134907298863

> <JCHEM_PKA_STRONGEST_BASIC>
6.71184693973515

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
30.032100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-aminopiperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109684

> <GENERIC_NAME>
Pyroglutamine

$$$$