Compound 5
  CheckMol                        TMF02:r0:m0
MF=C7H12ClN5 MW=201.66
 13 13  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -0.7496   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5939    0.0119   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    1.2850   -2.2488   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    3.8908   -0.7377   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5820   -2.9866   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8789   -2.2369   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    5.1878    0.0238   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -4.4858   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4847   -0.7139   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -5.2235   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817    0.0476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.7227   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6  7 01  0  1  0  0
M  END

2D Structure

Simazine

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Chemical Name - Simazine
Mol Weight - 201.66
Smiles - CCNc1nc(Cl)nc(NCC)n1

Property Name	Property Value
Mol Name	Simazine
Molweight	201.66
Monoisotopic Mass	201.078122
Clogp	1.6664
Clogs	-2.756
H Acceptors	5
H Donors	2
Total Surface Area	159.92
Relative Psa	0.34911
Polar Surface Area	62.73
Druglikeness	-0.2393
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Shape Index	0.69231
Molecular Flexibility	0.47309
Molecular Complexity	0.61481
Fragments	1
Non H Atoms	13
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	4
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	4
Symmetric Atoms	5
Aromatic Nitrogens	3
Smiles	CCNc1nc(Cl)nc(NCC)n1
InChIKey	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	ODCWYMIRDDJXKW-UHFFFAOYSA-N

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1 — Simazine | 2 — Simazine