Mrv0541 10011413372D          

 29 31  0  0  0  0            999 V2000
    9.3742   -4.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -4.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -4.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596   -3.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -2.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742   -3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018   -3.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873   -3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0886   -4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748   -3.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8424   -4.5841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817   -3.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3944   -3.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0140   -5.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3172   -2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8322   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377   -2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1677   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4732   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9882   -0.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3236   -0.2416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  7  3  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
  1 17  1  0  0  0  0
 19 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  2  0  0  0  0
 20 23  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <ID>
CHEBI:83202

> <NAME>
pyraoxystrobin

> <DEFINITION>
An enoate ester that is the methyl ester of (2E)-2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoic acid. A broad spectrum fungicide used to control a variety of diseases on rice, vegetables and teas.

> <STAR>
3

> <SYNONYM>
methyl (alphaE)-2-[[[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy]methyl]-alpha-(methoxymethylene)benzeneacetate; methyl (2E)-2-(2-{[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl}phenyl)-3-methoxyacrylate

> <IUPAC_NAME>
methyl (2E)-2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoate

> <FORMULA>
C22H21ClN2O4

> <MASS>
412.86600

> <MONOISOTOPIC_MASS>
412.11898

> <CHARGE>
0

> <SMILES>
CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1ccc(Cl)cc1

> <INCHI>
InChI=1S/C22H21ClN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14+

> <INCHIKEY>
URXNNPCNKVAQRA-XMHGGMMESA-N

> <CAS_REGISTRY_NUMBER>
862588-11-2

> <REAXYS_REGISTRY_NUMBER>
12746868

> <PESTICIDES_ACCESSION>
pyraoxystrobin

> <PUBMED_CITATION>
24752609; 24972875

$$$$