Mrv1652311081820402D          

 13 13  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   -1.6500    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   -1.2375    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
    2.1434   -0.4125    0.0000 Cl  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
   -0.7145   -0.4125    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  4  0  0  0
  9  6  2  0  0  0  0
 10  4  1  4  0  0  0
 10  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3922

> <DATABASE_NAME>
t3db

> <SMILES>
CCN=C1NC(Cl)=NC(N1)=NCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

> <INCHI_KEY>
ODCWYMIRDDJXKW-UHFFFAOYSA-N

> <FORMULA>
C7H12ClN5

> <MOLECULAR_WEIGHT>
201.657

> <EXACT_MASS>
201.078123116

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.801483682561116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6-chloro-4-(ethylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]ethan-1-amine

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.3408098326666664

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.151816128957702

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.452715119916055

> <JCHEM_PKA_STRONGEST_BASIC>
5.276736740720878

> <JCHEM_POLAR_SURFACE_AREA>
61.14

> <JCHEM_REFRACTIVITY>
52.226000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-chloro-6-(ethylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene]ethanamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3922

> <NAME>
Simazine

> <CAS>
122-34-9

> <SYNONYMS>
2,4-Bis(ethylamino)-6-chloro-1,3,5-triazine; 2,4-Bis(ethylamino)-6-chloro-S-triazine; 2-chloro-4,6-Bis(ethylamino)-1,3,5-triazine; 2-chloro-4,6-Bis(ethylamino)-S-triazine; 6-chloro-N(2),N(4)-Diethyl-1,3,5-triazine-2,4-diamine; 6-chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine; Gesatop; Princep; Simanex

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Herbicide; Household Toxin; Synthetic Compound

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