Mrv0541 05041405462D          

 42 42  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  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
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
   -1.5395   -1.2375    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
    2.1434    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
    2.1434   -0.4125    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   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
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
  3 27  1  6  0  0  0
  4 28  1  6  0  0  0
  5 29  1  6  0  0  0
  6 30  1  1  0  0  0
 31  7  1  0  0  0  0
 31  8  2  0  0  0  0
 31  9  2  0  0  0  0
 31 25  1  0  0  0  0
 32 10  1  0  0  0  0
 32 11  2  0  0  0  0
 32 12  2  0  0  0  0
 32 26  1  0  0  0  0
 33 13  1  0  0  0  0
 33 14  2  0  0  0  0
 33 15  2  0  0  0  0
 33 27  1  0  0  0  0
 34 16  1  0  0  0  0
 34 17  2  0  0  0  0
 34 18  2  0  0  0  0
 34 28  1  0  0  0  0
 35 19  1  0  0  0  0
 35 20  2  0  0  0  0
 35 21  2  0  0  0  0
 35 29  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  2  0  0  0  0
 36 24  2  0  0  0  0
 36 30  1  0  0  0  0
  1 37  1  1  0  0  0
  2 38  1  6  0  0  0
  3 39  1  1  0  0  0
  4 40  1  1  0  0  0
  5 41  1  1  0  0  0
  6 42  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01666

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1-,2-,3-,4+,5-,6-

> <INCHI_KEY>
NBTMNFYXJYCQHQ-GPIVLXJGSA-N

> <FORMULA>
C6H12O24S6

> <MOLECULAR_WEIGHT>
660.535

> <EXACT_MASS>
659.804275452

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.999999999002076

> <JCHEM_AVERAGE_POLARIZABILITY>
47.302337020595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,4S,5R,6S)-2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-3.452095044

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-6

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
-3.0617694147493695

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.466144558173318

> <JCHEM_POLAR_SURFACE_AREA>
381.6

> <JCHEM_REFRACTIVITY>
95.72579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01666

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01854

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Myo-Inositol-Hexasulphate

$$$$