11339
  -OEChem-01131113502D

 66 65  0     1  0  0  0  0  0999 V2000
    9.7942    3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    2.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    4.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643    2.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  2  0  0  0  0
  5 66  1  0  0  0  0
  6 26  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 22  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 23  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 27  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 28  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAADQCkwAKCCAAABIIIAACQCHBAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAHDwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-bis(2-ethylhexoxy)-1,4-dioxo-butane-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-bis(2-ethylhexoxy)-1,4-dioxo-2-butanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-bis(2-ethylhexoxy)-1,4-bis(oxidanylidene)butane-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-bis(2-ethylhexoxy)-1,4-diketo-butane-2-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H38O7S/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)

> <PUBCHEM_IUPAC_INCHIKEY>
HNSDLXPSAYFUHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
422.233824

> <PUBCHEM_MOLECULAR_FORMULA>
C20H38O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
422.57652

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.233824

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  3
21  51  3
9  29  3

$$$$