Mrv0541 02241210072D          

 12 12  0  0  0  0            999 V2000
   -0.3554    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012126

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1NC(=O)C(C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)

> <INCHI_KEY>
ORLDMMKUTCCBSM-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O2

> <MOLECULAR_WEIGHT>
170.209

> <EXACT_MASS>
170.105527702

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.685782833311734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-6-(propan-2-yl)piperazine-2,5-dione

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.1855427733333331

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210524050568695

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.137019207689464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.832096437544575

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
43.5904

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-6-methylpiperazine-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012126

> <GENERIC_NAME>
(3xi,6xi)-Cyclo(alanylvalyl)

$$$$