Ketcher 07071517142D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    9.3077   -9.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1744  -10.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417  -10.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1744  -11.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417  -11.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077  -11.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8062   -5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986   -8.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3065   -6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074   -7.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075   -7.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3007   -4.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073   -6.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076   -7.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3073   -7.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8073   -7.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8073   -8.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3071   -7.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8074   -8.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3071   -6.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -5.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3073   -6.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1164   -8.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8063   -5.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8066   -7.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077   -8.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076  -12.6420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  3  1  1  0     0  0
  6  5  1  0     0  0
  4  6  2  0     0  0
  2  4  1  0     0  0
  5  3  2  0     0  0
  8 10  2  0     0  0
 26  8  1  0     0  0
 11 23  2  0     0  0
 10 11  1  0     0  0
 23 26  1  0     0  0
 26  1  1  0     0  0
 22 13  1  0     0  0
 22 11  1  0     0  0
 14 15  2  0     0  0
 16 14  1  0     0  0
 19 18  1  0     0  0
 17 19  2  0     0  0
 15 17  1  0     0  0
 18 16  2  0     0  0
 14 13  1  0     0  0
 21 12  1  0     0  0
 20 21  1  0     0  0
 20 16  1  0     0  0
  9 24  1  0     0  0
  9 20  1  0     0  0
  9 25  2  0     0  0
 24  7  1  0     0  0
  6 27  1  0     0  0
M  END
> <ID>
CHEBI:78780

> <NAME>
pyraclostrobin

> <DEFINITION>
A carbamate ester that is the methyl ester of [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres.

> <STAR>
3

> <SYNONYM>
Pyraclostrobine

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

> <FORMULA>
C19H18ClN3O4

> <MASS>
387.81700

> <MONOISOTOPIC_MASS>
387.09858

> <CHARGE>
0

> <SMILES>
CON(C(=O)OC)c1ccccc1COc1ccn(n1)-c1ccc(Cl)cc1

> <INCHI>
InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3

> <INCHIKEY>
HZRSNVGNWUDEFX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
175013-18-0

> <REAXYS_REGISTRY_NUMBER>
10095527

> <CHEMIDPLUS>
175013-18-0

> <KEGG_COMPOUND_ACCESSION>
C18561

> <NIST_CHEMISTRY_WEBBOOK>
175013-18-0

> <PESTICIDES_ACCESSION>
pyraclostrobin

> <PUBMED_CITATION>
22730168; 23554042; 23793800; 23998307; 24144943; 24380616; 24533668; 24772573; 24908975

$$$$