Mrv1572004221603162D          

 29 27  0  0  0  0            999 V2000
   -1.6258    5.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1581    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6411    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    5.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    2.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    5.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9843    2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    4.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    3.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    4.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123    3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    4.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386    3.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    5.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    2.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    5.7158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6880    4.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    5.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928    4.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953    4.9231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    6.5084    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 28 18  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  2  0  0  0  0
 28 25  2  0  0  0  0
M  CHG  2  23  -1  29   1
M  END
> <DATABASE_ID>
DBSALT001500

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O7S.Na/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>
APSBXTVYXVQYAB-UHFFFAOYSA-M

> <FORMULA>
C20H37NaO7S

> <MOLECULAR_WEIGHT>
444.56

> <EXACT_MASS>
444.21576899

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.815313800263795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.238073508666665

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7477153828297398

> <JCHEM_PKA_STRONGEST_BASIC>
-6.867863301885317

> <JCHEM_POLAR_SURFACE_AREA>
109.80000000000001

> <JCHEM_REFRACTIVITY>
106.22969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001500

> <NAME>
Docusate sodium

> <DRUG_DRUGBANK_ID>
DB11089

> <DRUG_NAME>
Docusate

> <CAS_NUMBER>
577-11-7

> <UNII>
F05Q2T2JA0

$$$$