70583661
  -OEChem-05062415132D

 52 52  0     1  0  0  0  0  0999 V2000
    3.9246    1.1200    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    5.8666    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.0586    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    7.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703    8.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217    6.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    8.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    5.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189    9.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0791   10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0675   11.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9277   11.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    2.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006    6.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9912    7.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1515    8.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    8.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    7.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    6.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4492    8.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8398    8.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520    5.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    5.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001   10.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6096    9.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    5.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638    5.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    9.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6884   10.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488   11.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582   11.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264    3.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2439   11.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610   12.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6115   12.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264    2.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 22  1  0  0  0  0
  3 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 43  1  0  0  0  0
 18 23  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70583661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOgAACgAAUAAAAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O2S.Na/c1-2-3-4-5-6-7-8-9-12-17-13-10-15-19-18(17)14-11-16-20(19)23(21)22;/h10-11,13-16H,2-9,12H2,1H3,(H,21,22);

> <PUBCHEM_IUPAC_INCHIKEY>
UKLOWRRJXBGJNF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
355.17077059

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
355.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC1=C2C=CC=C(C2=CC=C1)S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC1=C2C=CC=C(C2=CC=C1)S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.17077059

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  17  8
14  16  8
14  18  8
16  20  8
16  22  8
17  21  8
18  23  8
20  21  8
22  24  8
23  24  8

$$$$