Mrv1718003261816382D          

 25 25  0  0  0  0            999 V2000
   -0.2567   -1.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -1.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -0.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5637   -1.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1542    0.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8992   -0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    0.3616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7417   -0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -1.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    1.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -1.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    1.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062    0.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -1.4991    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5372   -1.3166    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8721   -0.3467    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7197   -0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -0.8316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -0.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -0.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    0.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    0.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  6  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  6  8  1  0  0  0  0
  9  5  1  1  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
  5 10  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  6  0  0  0
  9 15  1  0  0  0  0
 19  8  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
  5 21  1  1  0  0  0
  6 22  1  1  0  0  0
  7 23  1  1  0  0  0
 24  8  1  0  0  0  0
  9 25  1  6  0  0  0
M  CHG  3  16  -1  17  -1  18  -1
M  END
> <DATABASE_ID>
DB02492

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CN1C[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])CO)C([H])(CO)OS([O-])([O-])[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/p-3/t5-,6-,7-,8?,9-/m1/s1

> <INCHI_KEY>
YWOSRVQDYDWMAB-JBXPSPKUSA-K

> <FORMULA>
C9H18NO9S

> <MOLECULAR_WEIGHT>
316.306

> <EXACT_MASS>
316.070226869

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.419308901044836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R)-4-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroxybutan-2-yl]oxy}-lambda4-sulfanetris(olate)

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-3.9381171156666666

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.744550653185431

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.141820922890307

> <JCHEM_PKA_STRONGEST_BASIC>
6.979313607115662

> <JCHEM_POLAR_SURFACE_AREA>
182.8

> <JCHEM_REFRACTIVITY>
62.994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3R)-4-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroxybutan-2-yl]oxy}-lambda4-sulfanetris(olate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02492

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01590

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ghavamiol

$$$$