Marvin  04121316232D          

 23 23  0  0  0  0            999 V2000
    9.9653   -3.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509   -3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509   -4.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -4.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6798   -4.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6798   -3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653   -5.6019    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2563   -6.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364   -3.1141    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8319   -3.5210    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5363   -2.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365   -4.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364   -5.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975   -4.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8219   -5.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930   -4.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218   -6.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6797   -6.0145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1088   -3.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943   -3.1141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9818   -2.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068   -2.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
  6 21  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  2  0  0  0  0
M  CHG  4   7   1   9   1  10  -1  19  -1
M  END
> <ID>
CHEBI:73163

> <NAME>
oryzalin

> <DEFINITION>
A sulfonamide that is benzenesulfonamide substituted at positions 3 and 5 by nitro groups and at position 4 by a dipropylamino group.

> <STAR>
3

> <SYNONYM>
4-(dipropylamino)-3,5-dinitrobenzene-1-sulfonamide; 3,5-Dinitro-N4,N4-dipropylsulphanilamide; 3,5-dinitro-N(4),N(4)-dipropylsulfanilamide

> <IUPAC_NAME>
4-(dipropylamino)-3,5-dinitrobenzenesulfonamide

> <FORMULA>
C12H18N4O6S

> <MASS>
346.36000

> <MONOISOTOPIC_MASS>
346.09471

> <CHARGE>
0

> <SMILES>
CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O

> <INCHI>
InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)

> <INCHIKEY>
UNAHYJYOSSSJHH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
19044-88-3

> <REAXYS_REGISTRY_NUMBER>
2177305

> <CHEMIDPLUS>
19044-88-3

> <KEGG_COMPOUND_ACCESSION>
C18877

> <NIST_CHEMISTRY_WEBBOOK>
19044-88-3

> <PESTICIDES_ACCESSION>
19044-88-3

> <WIKIPEDIA_ACCESSION>
Oryzalin

> <PUBMED_CITATION>
20405146; 20870876; 21983568; 22771930; 23261650

$$$$