Ketcher 05191509442D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
   20.3792   -5.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1171   -6.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9538   -7.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7327   -6.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3778   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9279   -4.7586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7725   -4.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7809   -4.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1572   -3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742   -4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5504   -3.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5590   -3.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3962   -5.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4047   -6.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0029   -6.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1777   -4.3161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0     0  0
  5  6  1  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  8  7  1  0     0  0
  9  7  2  0     0  0
 10  8  2  0     0  0
 11  9  1  0     0  0
 12 10  1  0     0  0
 12 11  2  0     0  0
  1  7  1  0     0  0
 14 13  1  0     0  0
 15 13  2  0     0  0
  8 13  1  0     0  0
 10 16  1  0     0  0
M  CHG  2  13   1  14  -1
M  END
> <ID>
CHEBI:32079

> <NAME>
pyrrolnitrin

> <DEFINITION>
A member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively.

> <STAR>
3

> <SYNONYM>
pyrrolnitrin; NSC-107654; NSC 107654; 3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole; 3-Chloro-4-(2'-nitro-3'-chlorophenyl)pyrrole

> <IUPAC_NAME>
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole

> <INN>
pyrrolnitrinum; pyrrolnitrine; pyrrolnitrin; pirrolnitrina

> <FORMULA>
C10H6Cl2N2O2

> <MASS>
257.07300

> <MONOISOTOPIC_MASS>
255.98063

> <CHARGE>
0

> <SMILES>
[O-][N+](=O)c1c(Cl)cccc1-c1c[nH]cc1Cl

> <INCHI>
InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H

> <INCHIKEY>
QJBZDBLBQWFTPZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1018-71-9

> <REAXYS_REGISTRY_NUMBER>
1287646

> <CHEMIDPLUS>
1018-71-9

> <KEGG_COMPOUND_ACCESSION>
C12491

> <KEGG_DRUG_ACCESSION>
D01094

> <KNAPSACK_ACCESSION>
C00018726

> <METACYC_ACCESSION>
CPD-12776

> <WIKIPEDIA_ACCESSION>
Pyrrolnitrin

> <AGRICOLA_CITATION>
IND44365835

> <PUBMED_CITATION>
20373823; 23149469; 23990066; 25679537; 25901993; 26150017; 31481858; 31484394; 4379208; 4955234

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