Marvin  11040815442D          

 33 32  0  0  0  0            999 V2000
   -2.4750    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -0.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -4.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -4.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -2.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -1.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.6192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.6192    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0971   -1.6192    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -2.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.2089    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    2.4288   -3.4604    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  2  0  0  0  0
M  CHG  4  28  -1  29  -1  32   1  33   1
M  END
> <ID>
CHEBI:50973

> <NAME>
debrisoquin sulfate

> <STAR>
3

> <SYNONYM>
Isocaramidine sulfate; Debrisoquin hemisulfate; 2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-, sulfate(2:1); 1,2,3,4-Tetrahydro-isoquinoline-2-carboxamidine sulfate

> <IUPAC_NAME>
bis(3,4-dihydroisoquinoline-2(1H)-carboximidamide) sulfate

> <FORMULA>
(C10H13N3)2.H2SO4; C20H28N6O4S

> <MASS>
448.54036

> <MONOISOTOPIC_MASS>
448.18927

> <CHARGE>
0

> <SMILES>
[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)N1CCc2ccccc2C1.NC(=N)N1CCc2ccccc2C1

> <INCHI>
InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)

> <INCHIKEY>
CAYGYVYWRIHZCQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
581-88-4

> <CHEMIDPLUS>
581-88-4

> <DRUGBANK_ACCESSION>
DB04840

> <KEGG_DRUG_ACCESSION>
D03664

$$$$