Mrv1909 02072015422D          

 39 40  0  0  0  0            999 V2000
    1.5911   -2.6802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -3.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -3.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -2.2594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765   -2.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -1.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    1.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    1.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0229    0.5220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5078   -0.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2529   -0.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.1095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2925    0.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736   -1.1957    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -4.5411   -1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4548   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -2.9860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0360   -3.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034   -4.2914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2824   -4.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8759   -2.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    3.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    1.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    3.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    3.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    4.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  1  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  1  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 24 28  1  1  0  0  0
 21 29  1  0  0  0  0
 15 30  1  6  0  0  0
 31 13  1  0  0  0  0
 32 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 13  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 39 38  1  0  0  0  0
 38 33  1  0  0  0  0
M  CHG  2  21   1  26  -1
M  END
> <DATABASE_ID>
DBSALT000873

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)CCCCS(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=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N6O5S.C4H10O6S2/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;5-11(6,7)3-1-2-4-12(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1-4H2,(H,5,6,7)(H,8,9,10)/t7-,8+,10+,11+,14+,27?;/m0./s1

> <INCHI_KEY>
TYXBLACMHQBEEW-XKGORWRGSA-N

> <FORMULA>
C19H32N6O11S3

> <MOLECULAR_WEIGHT>
616.68

> <EXACT_MASS>
616.129119396

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0043964014982432

> <JCHEM_AVERAGE_POLARIZABILITY>
39.19049143770159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,4-disulfonic 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>
-5.318677759807232

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.444250657594088

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7035398838473055

> <JCHEM_PKA_STRONGEST_BASIC>
9.414366136255632

> <JCHEM_POLAR_SURFACE_AREA>
185.46

> <JCHEM_REFRACTIVITY>
107.07199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000873

> <NAME>
Ademetionine butanedisulfonate

> <DRUG_DRUGBANK_ID>
DB00118

> <DRUG_NAME>
Ademetionine

> <CAS_NUMBER>
200393-05-1

> <UNII>
C5BTS0548U

$$$$