Mrv1652306031606292D          

 22 22  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    3.5724   -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
    2.1434   -0.4125    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
    2.8579   -0.0000    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
    4.2868   -0.0000    0.0000 Br  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
    2.8579    0.8250    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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  2  0  0  0  0
 22 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042993

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H15Br4N3O3/c1-2-3-17-10(20)18(6-8(15)4-13)12(22)19(11(17)21)7-9(16)5-14/h2,8-9H,1,3-7H2

> <INCHI_KEY>
ZOEUJZVRQCHHCW-UHFFFAOYSA-N

> <FORMULA>
C12H15Br4N3O3

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
564.784693

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
38.672945024667655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.886940903

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
60.93

> <JCHEM_REFRACTIVITY>
97.22819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Bis(2,3-dibromopropyl)-5-allyl-1,3,5-Triazine-2,4,6(1H,3H,5H)-trione

> <CAS>
75795-16-3

$$$$