Mrv0541 09211104382D          

 33 34  0  0  0  0            999 V2000
    2.6737   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -2.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -3.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -3.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -1.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -2.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    0.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    0.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    0.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    1.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.8117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    1.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    1.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    0.3311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -0.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -1.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.2842    0.0000 H   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  5 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D3039

> <SMILES>
CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)

> <INCHI_KEY>
InChIKey=UYXAWHWODHRRMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.0794269697101

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
236.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N2O3

> <JCHEM_IUPAC>
5-(cyclohex-1-en-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione

> <JCHEM_LOGP>
1.2476219283333332

> <JCHEM_MASS>
236.267

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
61.9474

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_TRADITIONAL_IUPAC>
hexobarbital

$$$$