Ketcher 08121516432D 1   1.00000     0.00000     0

 37 36  0     0  0            999 V2000
    8.9346   -7.9718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672   -8.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118   -7.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444   -8.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7979   -8.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342   -7.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350   -7.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099   -5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099   -4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592   -3.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586   -4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586   -5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592   -5.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2079   -5.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1073   -5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9566   -5.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060   -5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7053   -5.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5547   -5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5547   -4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4040   -3.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3034   -4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3034   -5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4040   -5.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2027   -3.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0521   -4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -3.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111   -4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -2.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2027   -2.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3997   -7.9477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5322   -8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6768   -7.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8094   -8.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2630   -8.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8993   -7.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9000   -7.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  1  5  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
  8 13  1  0     0  0
 12 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 19 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
  9 27  1  0     0  0
 27 28  1  0     0  0
 27 29  2  0     0  0
 25 30  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 31 35  1  0     0  0
 36 31  2  0     0  0
 37 31  2  0     0  0
M  END
> <ID>
CHEBI:87175

> <NAME>
propamidine isethionate

> <DEFINITION>
A guanidinium salt obtained by combining propamidine with two molar equivalents of isethionic acid. Used for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis.

> <STAR>
3

> <SYNONYM>
Propamidine isethionate; Propamidine diisethionate; M&B 782; M + B 782

> <IUPAC_NAME>
[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(iminomethanaminium) bis(2-hydroxyethane-1-sulfonate); 2-hydroxyethane-1-sulfonic acid--4,4'-[propane-1,3-diylbis(oxy)]di(benzene-1-carboximidamide) (2/1)

> <BRAND_NAME>
Golden eye drops

> <FORMULA>
C21H32N4O10S2

> <MASS>
564.63000

> <MONOISOTOPIC_MASS>
564.15599

> <CHARGE>
0

> <SMILES>
OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1

> <INCHI>
InChI=1S/C17H20N4O2.2C2H6O4S/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21;2*3-1-2-7(4,5)6/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21);2*3H,1-2H2,(H,4,5,6)

> <INCHIKEY>
WSOSYBUSMXEYDO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
140-63-6

> <REAXYS_REGISTRY_NUMBER>
8178459

> <CHEMIDPLUS>
140-63-6

> <KEGG_DRUG_ACCESSION>
D08436

> <WIKIPEDIA_ACCESSION>
Propamidine

> <PUBMED_CITATION>
23601234

$$$$