Mrv0541 05041411082D          

 25 25  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  6  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
  2 21  1  6  0  0  0
  3 22  1  1  0  0  0
  4 23  1  1  0  0  0
  5 24  1  6  0  0  0
  6 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03959

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)O[C@]([H])(COS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])NS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
DQTRACMFIGDHSN-UKFBFLRUSA-N

> <FORMULA>
C6H13NO11S2

> <MOLECULAR_WEIGHT>
339.298

> <EXACT_MASS>
338.993001643

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0156099665248637

> <JCHEM_AVERAGE_POLARIZABILITY>
27.2129498952942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R,6S)-3,4,6-trihydroxy-5-(sulfoamino)oxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-7.046651334084407

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.452496468215615

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3246304933736384

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5328352322645977

> <JCHEM_POLAR_SURFACE_AREA>
199.91999999999996

> <JCHEM_REFRACTIVITY>
57.85680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03959

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02898

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,O6-Disulfo-Glucosamine

$$$$