Mrv1902 04101920452D          

 29 27  0  0  0  0            999 V2000
    1.4064   -0.4105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    0.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   -1.2412    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1594    1.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -0.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    0.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -1.9506    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.5199   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632   -0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    2.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
M  CHG  2   9  -1  15   1
M  END
> <DATABASE_ID>
DBSALT002872

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O7S.K/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1

> <INCHI_KEY>
CACRHRQTJDKAPJ-UHFFFAOYSA-M

> <FORMULA>
C20H37KO7S

> <MOLECULAR_WEIGHT>
460.67

> <EXACT_MASS>
460.1897062

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.31040675695741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.238073508666665

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7477153828297401

> <JCHEM_PKA_STRONGEST_BASIC>
-6.867863301885317

> <JCHEM_POLAR_SURFACE_AREA>
109.8

> <JCHEM_REFRACTIVITY>
106.22970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DOSS

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002872

> <NAME>
Docusate potassium

> <DRUG_DRUGBANK_ID>
DB11089

> <DRUG_NAME>
Docusate

> <CAS_NUMBER>
7491-09-0

> <UNII>
CIK9F54ZHR

$$$$