Mrv0541 08221314132D          

 31 32  0  0  0  0            999 V2000
   -1.9785   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    1.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    1.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165    0.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
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 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 23  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000370

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.NC(=N)N1CCC2=CC=CC=C2C1.NC(=N)N1CCC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
CAYGYVYWRIHZCQ-UHFFFAOYSA-N

> <FORMULA>
C20H28N6O4S

> <MOLECULAR_WEIGHT>
448.539

> <EXACT_MASS>
448.189274104

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999966078952135

> <JCHEM_AVERAGE_POLARIZABILITY>
19.460064545317326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(1,2,3,4-tetrahydroisoquinoline-2-carboximidamide); sulfuric acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
1.0671080733333334

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.469391055276823

> <JCHEM_POLAR_SURFACE_AREA>
53.11000000000001

> <JCHEM_REFRACTIVITY>
63.8503

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000370

> <NAME>
Debrisoquine sulfate

> <DRUG_DRUGBANK_ID>
DB04840

> <DRUG_NAME>
Debrisoquine

> <CAS_NUMBER>
581-88-4

> <UNII>
Q94064N9NW

$$$$