Mrv0541 06191310332D          

 18 20  0  0  0  0            999 V2000
    7.2886   -3.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -3.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0030   -5.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -5.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0030   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4322   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4322   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032   -1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321   -3.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16  6  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022009

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(=O)NC(=O)C(C)(C1=O)C12CCCCC1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4/c1-11(12-6-4-3-5-7(12)18-12)8(15)13-10(17)14(2)9(11)16/h7H,3-6H2,1-2H3,(H,13,15,17)

> <INCHI_KEY>
WOWLNDOPAUTOTH-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.2664

> <EXACT_MASS>
252.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.628511635808998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dimethyl-5-{7-oxabicyclo[4.1.0]heptan-1-yl}-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.5807016099999995

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.419303116227562

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237728088958334

> <JCHEM_POLAR_SURFACE_AREA>
79.01

> <JCHEM_REFRACTIVITY>
60.47690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dimethyl-5-{7-oxabicyclo[4.1.0]heptan-1-yl}-1,3-diazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epoxy-hexobarbital

$$$$