Mrv0541 11031415042D          

 21 21  0  0  0  0            999 V2000
    2.1683   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -2.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -1.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -1.8941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062   -1.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -1.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -1.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -2.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1184   -2.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1184   -3.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8329   -0.8982    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1184   -0.4857    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1184    0.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -1.8941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 11  1  0  0  0  0
  3  4  1  0  0  0  0
 11  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8 14  1  0  0  0  0
 10  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 20 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2  17  -1  18   1
M  END
> <ID>
CHEBI:8776

> <NAME>
ranitidine

> <DEFINITION>
A member of the class of  furans used to treat  peptic ulcer disease (PUD) and gastroesophageal reflux disease.

> <STAR>
3

> <IUPAC_NAME>
(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine

> <INN>
ranitidinum; ranitidine; ranitidina

> <FORMULA>
C13H22N4O3S

> <MASS>
314.40400

> <MONOISOTOPIC_MASS>
314.14126

> <CHARGE>
0

> <SMILES>
CN\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O

> <INCHI>
InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+

> <INCHIKEY>
VMXUWOKSQNHOCA-UKTHLTGXSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4327819

> <CAS_REGISTRY_NUMBER>
66357-35-5

> <REAXYS_REGISTRY_NUMBER>
4327819

> <CHEMIDPLUS>
66357-35-5

> <DRUGBANK_ACCESSION>
DB00863

> <KEGG_DRUG_ACCESSION>
D00422

> <WIKIPEDIA_ACCESSION>
Ranitidine

> <PUBMED_CITATION>
18609122; 19694603

$$$$