Mrv1652312081619112D          

 48 48  0  0  1  0            999 V2000
    0.0000    2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652   -0.4187    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    5.4507   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218   -0.8312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3073   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    0.4063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0218   -1.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942   -0.4187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6804    0.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4874    0.5733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8999   -0.1412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3478   -0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203   -0.2274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398   -0.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2724    0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1861    1.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8536    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6073    1.3555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4472    0.1995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8229    1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673    0.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -4.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -4.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -4.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  6  0  0  0
 13 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  1  0  0  0
 23 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
M  CHG  2  13   1  19  -1
M  END
> <DATABASE_ID>
DBSALT000874

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.OS(O)(=O)=O.CC1=CC=C(C=C1)S(O)(=O)=O.C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N6O5S.C7H8O3S.2H2O4S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;/m0.../s1

> <INCHI_KEY>
XDCFCHNAIMYBAZ-XQVUROGGSA-N

> <FORMULA>
C22H34N6O16S4

> <MOLECULAR_WEIGHT>
766.78

> <EXACT_MASS>
766.091413735

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4281018081881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonic acid bis(sulfuric acid) (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-5.318663457073791

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.444250657541687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7027541004150226

> <JCHEM_PKA_STRONGEST_BASIC>
9.414366078981788

> <JCHEM_POLAR_SURFACE_AREA>
185.45999999999998

> <JCHEM_REFRACTIVITY>
107.07199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-adenosyl methionine; bis(sulfuric acid); toluenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000874

> <NAME>
Ademetionine disulfate tosylate

> <DRUG_DRUGBANK_ID>
DB00118

> <DRUG_NAME>
Ademetionine

> <CAS_NUMBER>
97540-22-2

> <UNII>
564ROC9U09

$$$$