Mrv1652306031606112D          

 20 20  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -0.7145   -1.2375    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
    0.0000    0.8250    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
   -1.4289   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   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
    0.0000    0.0000    0.0000 N   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
   -0.7145    1.2375    0.0000 O   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  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042784

> <DATABASE_NAME>
chemdb

> <SMILES>
BrCC(Br)CN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15Br2N3O3/c1-3-5-15-10(18)16(6-4-2)12(20)17(11(15)19)8-9(14)7-13/h3-4,9H,1-2,5-8H2

> <INCHI_KEY>
JNTWOIGTWXAQNP-UHFFFAOYSA-N

> <FORMULA>
C12H15Br2N3O3

> <MOLECULAR_WEIGHT>
409.078

> <EXACT_MASS>
406.948017

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76494831857039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3-dibromopropyl)-3,5-bis(prop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.8584534429999993

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
60.93

> <JCHEM_REFRACTIVITY>
82.06709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,3-dibromopropyl)-3,5-bis(prop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(2,3-Dibromopropyl)-3,5-diallyl-1,3,5-Triazine-2,4,6(1H,3H,5H)-trione

> <CAS>
57829-89-7

$$$$