ChEBI
  Marvin  05020815552D          

 26 27  0  0  0  0            999 V2000
   13.7698   -7.5908    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.7878   -8.3113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742   -8.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7878   -7.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3604   -8.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466   -8.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3604   -7.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9294   -8.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466   -9.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466   -7.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9294   -7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156   -8.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -8.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   -8.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744   -8.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -8.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -8.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016   -8.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7711   -9.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862   -9.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5916   -9.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6217  -10.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4422  -10.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9271   -9.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016   -9.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862   -8.4667    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
 18  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 26 18  1  0  0  0  0
 18 25  2  0  0  0  0
 26 19  1  0  0  0  0
 21 19  2  0  0  0  0
 19 20  1  0  0  0  0
 25 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  2   1   1  26  -1
M  END
> <ID>
CHEBI:8769

> <NAME>
rabeprazole sodium

> <STAR>
3

> <SYNONYM>
Sodium rabeprazole; Rabeprazole sodium; Aciphex

> <IUPAC_NAME>
sodium 2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide

> <BRAND_NAME>
Pariet; AcipHex

> <FORMULA>
C18H20N3O3S.Na; C18H20N3NaO3S

> <MASS>
381.42559

> <MONOISOTOPIC_MASS>
381.11231

> <CHARGE>
0

> <SMILES>
[Na+].COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C

> <INCHI>
InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1

> <INCHIKEY>
KRCQSTCYZUOBHN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7561607

> <CAS_REGISTRY_NUMBER>
117976-90-6

> <CHEMIDPLUS>
117976-90-6

> <KEGG_COMPOUND_ACCESSION>
C07865

> <KEGG_DRUG_ACCESSION>
D00724

$$$$