Marvin  01161210412D          

 32 32  0  0  0  0            999 V2000
    8.8102   -4.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102   -5.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264   -5.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2385   -5.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2385   -4.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264   -4.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274   -3.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274   -6.6564    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959   -4.1809    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9479   -5.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -5.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3729   -5.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855   -5.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7980   -5.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6448   -4.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976   -5.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3851   -5.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6726   -5.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   -5.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -5.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -5.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3833   -4.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -4.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995   -6.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2395   -2.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8138   -2.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9534   -3.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9523   -4.1864    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.6685   -2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3824   -3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0974   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6696   -2.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
 16 17  1  0  0  0  0
  5 28  1  0  0  0  0
 17 18  1  0  0  0  0
  2  3  1  0  0  0  0
 18 19  1  0  0  0  0
  1  9  1  0  0  0  0
 19 20  1  0  0  0  0
  3  4  2  0  0  0  0
 20 21  1  0  0  0  0
  4 10  1  0  0  0  0
 17 22  1  0  0  0  0
  4  5  1  0  0  0  0
 19 23  1  0  0  0  0
 10 11  1  0  0  0  0
 16 24  2  0  0  0  0
  5  6  2  0  0  0  0
  7 25  1  0  0  0  0
 11 12  1  0  0  0  0
  7 26  2  0  0  0  0
  6  1  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 29  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  0  0  0  0
  6  7  1  0  0  0  0
 30 31  1  0  0  0  0
 11 15  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <ID>
CHEBI:63578

> <NAME>
iopromide

> <DEFINITION>
A dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:31712

> <SYNONYM>
N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N-methylisophthalamide

> <IUPAC_NAME>
N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-N-methylisophthalamide

> <INN>
iopromidum; iopromide; iopromida

> <BRAND_NAME>
Ultravist

> <FORMULA>
C18H24I3N3O8

> <MASS>
791.11190

> <MONOISOTOPIC_MASS>
790.86975

> <CHARGE>
0

> <SMILES>
COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I

> <INCHI>
InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)

> <INCHIKEY>
DGAIEPBNLOQYER-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7085608

> <CAS_REGISTRY_NUMBER>
73334-07-3

> <REAXYS_REGISTRY_NUMBER>
7085608

> <CHEMIDPLUS>
73334-07-3

> <KEGG_DRUG_ACCESSION>
D01893

> <LINCS_ACCESSION>
LSM-5134

> <WIKIPEDIA_ACCESSION>
Iopromide

> <PUBMED_CITATION>
20412314; 20890877; 20921088; 21039317; 21141818; 21159465; 21529272; 21545991; 21623210; 21877755; 21943940; 22028567; 22178894

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