Mrv0541 09211104552D          

 35 35  0  0  0  0            999 V2000
    3.4000    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    1.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    2.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    3.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    3.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    2.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.9978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    3.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    2.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    2.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    2.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362    1.0761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    3.1334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    2.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  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
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 12 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2784

> <SMILES>
CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
InChIKey=KQPKPCNLIDLUMF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.33288063009616

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
238.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N2O3

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

> <JCHEM_LOGP>
2.0338319253333323

> <JCHEM_MASS>
238.2829

> <JCHEM_PKA>
12.148336438938342

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
62.64800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_TRADITIONAL_IUPAC>
secobarbital

$$$$