Mrv1652304032007322D          

 16 16  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
   -1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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
    1.4289    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
    0.0000    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
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  3  0  0  0  0
 12  4  1  4  0  0  0
 12  7  2  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3817

> <DATABASE_NAME>
t3db

> <SMILES>
CCN=C1NC(NC(C)(C)C#N)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
MZZBPDKVEFVLFF-UHFFFAOYSA-N

> <FORMULA>
C9H13ClN6

> <MOLECULAR_WEIGHT>
240.693

> <EXACT_MASS>
240.089022153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.15326775169811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.135660858666667

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.677399591769653

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.928458631852685

> <JCHEM_PKA_STRONGEST_BASIC>
3.2023422403760224

> <JCHEM_POLAR_SURFACE_AREA>
84.92999999999999

> <JCHEM_REFRACTIVITY>
61.7485

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
payze

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3817

> <NAME>
Cyanazine

> <CAS>
21725-46-2

> <SYNONYMS>
2-([4-chloro-6-(Ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile; 2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamine-1,3,5-triazine; 2-chloro-4-(1-Cyano-1-methylethylamino)-6-ethylamino-1,3,5-triazine; 2-[[4-chloro-6-(Ethylamino)-S-triazin-2-yl]amino]-2-methylpropionitrile; Bladex; Fortrol

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Nitrile; Herbicide; Synthetic Compound

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