Mrv1652306031608422D          

 21 21  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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
   -0.0000   -1.6500    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    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
   -0.7145   -0.4125    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
    2.1434   -1.2375    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
    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
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044953

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O3/c1-10(2)7-16-13(19)17(8-11(3)4)15(21)18(14(16)20)9-12(5)6/h1,3,5,7-9H2,2,4,6H3

> <INCHI_KEY>
MPJPKEMZYOAIRN-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O3

> <MOLECULAR_WEIGHT>
291.351

> <EXACT_MASS>
291.158291548

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.09214671721897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(2-methylprop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
2.5600497979999997

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
60.93

> <JCHEM_REFRACTIVITY>
79.752

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(2-methylprop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3,5-tris(2-methyl-2-propenyl)-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione

> <CAS>
6291-95-8

$$$$