686
  Mrv0541 02231214552D          

 35 36  0  0  1  0            999 V2000
    4.2365    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9359    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5398   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0944   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  1 18  2  0  0  0  0
  1 19  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  2  0  0  0  0
  4 25  2  0  0  0  0
 26  5  1  6  0  0  0
 29  5  1  1  0  0  0
  6 29  1  0  0  0  0
  6 35  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
 27  8  1  1  0  0  0
 28  9  1  6  0  0  0
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 34 13  1  1  0  0  0
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 26 33  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00686

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentosan Polysulfate

> <BRANDS>
Elmiron

> <CHEMICAL_FORMULA>
C10H18O21S4

> <MOLECULAR_WEIGHT>
602.497

> <EXACT_MASS>
601.922340398

> <IUPAC_NAME>
[(2S,3R,4S,5R)-5-hydroxy-2-{[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(sulfooxy)oxan-3-yl]oxy}-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1

> <INCHI_KEY>
InChIKey=FCCNSUIJIOOXEZ-SJYYZXOBSA-N

> <SMILES>
O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_ACIDIC_PKA>
-2.9

> <JCHEM_BASIC_PKA>
-3.6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <ALOGPS_LOGP>
-2.5

> <JCHEM_LOGP>
-11

> <ALOGPS_LOGS>
-2.2

> <JCHEM_POLARIZABILITY>
46.17

> <JCHEM_POLAR_SURFACE_AREA>
322.55

> <JCHEM_REFRACTIVITY>
96.38

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

$$$$