Mrv0541 09271209132D          
 
 18 19  0  0  0  0            999 V2000
   19.2195  -12.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2195  -11.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5027  -10.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7944  -11.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7944  -12.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5027  -12.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0805  -10.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0799   -9.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3647   -9.5705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6499   -9.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6506  -10.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3659  -11.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3715  -12.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7976   -9.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3715   -8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9372   -9.5738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9002   -8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2242   -9.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4  7  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1  2  1  0  0  0  0
  9 15  1  0  0  0  0
  2  3  1  0  0  0  0
 10 16  1  0  0  0  0
  3  4  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3857

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

> <INCHI_KEY>
CAWXEEYDBZRFPE-UHFFFAOYSA-N

> <FORMULA>
C12H20N4O2

> <MOLECULAR_WEIGHT>
252.3128

> <EXACT_MASS>
252.158625904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.24866818537301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyclohexyl-6-(dimethylamino)-1-methyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.3691213010000007

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.891934821461427

> <JCHEM_POLAR_SURFACE_AREA>
56.22

> <JCHEM_REFRACTIVITY>
67.5839

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexazinone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3857

> <NAME>
Hexazinone

> <CAS>
51235-04-2

> <SYNONYMS>
3-Cyclohexy-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione; 3-Cyclohexyl-1-methyl-6-(dimethylamino)-s-trazine-2,4(1H,3H)-dione; 3-Cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione; 3-Cyclohexyl-6-dimethylamino-1-methyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione; Brushkiller; Gridball; Hexazinon; Velpar

> <TYPES>
Organic Compound; Pesticide; Amine; Herbicide; Industrial/Workplace Toxin; Synthetic Compound

$$$$