Marvin  08231214102D          

 26 28  0  0  0  0            999 V2000
   11.2666  -34.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666  -32.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4184  -32.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5703  -32.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5703  -34.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4184  -34.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7221  -32.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8738  -32.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8738  -34.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7221  -34.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0257  -32.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0258  -30.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740  -30.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0257  -34.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1775  -30.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776  -28.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0258  -28.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740  -28.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7221  -30.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1772  -32.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3491  -32.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4946  -32.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3495  -30.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0257  -26.8383    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.1724  -26.1761    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8848  -26.1801    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
  7 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  2  24   1  25  -1
M  END
> <ID>
CHEBI:53766

> <NAME>
acenocoumarol

> <DEFINITION>
A hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:494206

> <SYNONYM>
Nitrowarfarin; Nitrovarfarian; Nitrophenylacetylethyl-4-hydroxycoumarine; Nicumalon; Nicoumalone; Acenokumarin; Acenocumarolo; Acenocoumarin; 4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one; 4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one; 3-(alpha-p-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin; 3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin; 3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin; 3-(alpha-(p-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin; 3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin

> <IUPAC_NAME>
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one

> <INN>
acenocumarol; acenocoumarolum; acenocoumarol; acenocoumarol

> <FORMULA>
C19H15NO6

> <MASS>
353.32550

> <MONOISOTOPIC_MASS>
353.08994

> <CHARGE>
0

> <SMILES>
CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O

> <INCHI>
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3

> <INCHIKEY>
VABCILAOYCMVPS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
152-72-7

> <REAXYS_REGISTRY_NUMBER>
1269370

> <CHEMIDPLUS>
152-72-7

> <DRUGBANK_ACCESSION>
DB01418

> <KEGG_DRUG_ACCESSION>
D07064

> <LINCS_ACCESSION>
LSM-5112

> <NIST_CHEMISTRY_WEBBOOK>
152-72-7

> <PUBMED_CITATION>
17275317

$$$$