70581824
  -OEChem-04242405532D

 67 67  0     1  0  0  0  0  0999 V2000
    3.9209    1.1200    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    7.9202    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.0549    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2152    9.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267    8.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754   10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    8.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638   11.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781    7.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   11.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    6.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9124   12.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295    5.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7726   13.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7610   14.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809    4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212   14.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5869    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6097   15.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5869    2.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964   10.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059    9.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455    8.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8360    8.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941    9.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6847   10.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478    8.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    8.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450   11.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4545   11.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5969    6.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9874    7.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1428   11.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5333   11.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    7.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086    6.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936   13.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3031   12.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483    5.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388    5.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9914   12.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   13.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    5.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600    5.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5423   14.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1517   14.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8400   14.1439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2305   14.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    3.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2296   15.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025   16.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9897   15.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    2.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    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 27  1  0  0  0  0
  3 67  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 26  2  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 28  2  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70581824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOgAACgAAUAAAAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H38O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-20-24-23(22)19-16-21-25(24)28(26)27;/h15-16,18-21H,2-14,17H2,1H3,(H,26,27);

> <PUBCHEM_IUPAC_INCHIKEY>
LWOZYLFIQXWCPR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
425.24902091

> <PUBCHEM_MOLECULAR_FORMULA>
C25H38NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC1=C2C=CC=C(C2=CC=C1)S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC1=C2C=CC=C(C2=CC=C1)S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.24902091

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
18  20  8
18  22  8
20  21  8
20  24  8
21  25  8
21  27  8
22  26  8
24  28  8
25  26  8
27  29  8
28  29  8

$$$$