Marvin  04200711012D          

 13 13  0  0  0  0            999 V2000
    0.0000    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  1  2  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  2  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:27496

> <NAME>
simazine

> <DEFINITION>
A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9146; CHEBI:26679

> <SYNONYM>
Simazine; Simanex; Princep; Gesatop; 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; 2-chloro-4,6-bis(ethylamino)-s-triazine; 2-chloro-4,6-bis(ethylamino)-1,3,5-triazine; 2,4-bis(ethylamino)-6-chloro-s-triazine; 2,4-bis(ethylamino)-6-chloro-1,3,5-triazine

> <IUPAC_NAME>
6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine

> <FORMULA>
C7H12ClN5

> <MASS>
201.65658

> <MONOISOTOPIC_MASS>
201.07812

> <CHARGE>
0

> <SMILES>
CCNc1nc(Cl)nc(NCC)n1

> <INCHI>
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)

> <INCHIKEY>
ODCWYMIRDDJXKW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
10895

> <CAS_REGISTRY_NUMBER>
122-34-9

> <REAXYS_REGISTRY_NUMBER>
10895

> <CHEMIDPLUS>
122-34-9

> <KEGG_COMPOUND_ACCESSION>
C11172

> <LINCS_ACCESSION>
LSM-19997

> <METACYC_ACCESSION>
CPD-9355

> <NIST_CHEMISTRY_WEBBOOK>
122-34-9

> <PESTICIDES_ACCESSION>
simazine

> <WIKIPEDIA_ACCESSION>
Simazine

> <PUBMED_CITATION>
12791541; 14640584; 15149137; 19101008

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