Marvin  09100810292D          

 18 19  0  0  0  0            999 V2000
   -2.5424    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    1.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    0.6856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2875   -0.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2076    0.6856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4625   -0.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2076    1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -0.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    1.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084    0.0321    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6959   -0.6823    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2792   -1.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    1.8523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0258    1.2690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4383    0.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  7  1  0  0  0  0
  1  6  1  0  0  0  0
  6  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
  4  2  1  0  0  0  0
  2  5  1  0  0  0  0
  5 12  1  1  0  0  0
  6 11  1  6  0  0  0
  7  9  1  1  0  0  0
  8 10  1  1  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
M  CHG  4  13  -1  14   1  16  -1  17   1
M  END
> <ID>
CHEBI:6061

> <NAME>
isosorbide dinitrate

> <STAR>
3

> <SYNONYM>
Sorbidnitrate; Sorbide nitrate; Isosorbide dinitrate; Isosorbide 2,5-dinitrate; Dinitrosorbide; Dinitroisosorbide; Dianhydrosorbitol 2,5-dinitrate; D-Isosorbide dinitrate; 1,4:3,6-Dianhydrosorbitol 2,5-dinitrate

> <IUPAC_NAME>
1,4:3,6-dianhydro-2,5-di-O-nitro-D-glucitol

> <INN>
isosorbidi dinitras; isosorbide dinitrate; dinitrato de isosorbida; dinitrate d'isosorbide

> <BRAND_NAME>
Sorbidilat; Nitrosorbide; Isordil; Isorbid; Isoket; Flindix; Cedocard Retard; Carvasin

> <FORMULA>
C6H8N2O8

> <MASS>
236.13640

> <MONOISOTOPIC_MASS>
236.02807

> <CHARGE>
0

> <SMILES>
[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O

> <INCHI>
InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1

> <INCHIKEY>
MOYKHGMNXAOIAT-JGWLITMVSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
88225

> <CAS_REGISTRY_NUMBER>
87-33-2

> <CHEMIDPLUS>
87-33-2

> <DRUGBANK_ACCESSION>
DB00883

> <KEGG_COMPOUND_ACCESSION>
C07456

> <KEGG_DRUG_ACCESSION>
D00516

$$$$