70581833
  -OEChem-04242420292D

 35 36  0     1  0  0  0  0  0999 V2000
    5.6774    6.1900    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4074    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    6.5376    6.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    6.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    3.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    5.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    5.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950    3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950    4.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    2.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    1.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    1.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    2.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354    0.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    3.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    2.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    4.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    5.7754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308    3.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308    4.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304    7.3200    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 17  1  0  0  0  0
  3 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
70581833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMCBAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAADBUAAAGAQACAAADQCAWAAwAcAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOgAACgAAUAAAAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O2S.Na/c16-18(17)15-10-4-8-13-12(7-3-9-14(13)15)11-5-1-2-6-11;/h3-4,7-11H,1-2,5-6H2,(H,16,17);

> <PUBCHEM_IUPAC_INCHIKEY>
LGSZXRPVTQQOMY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
283.07687020

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
283.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)C2=CC=CC3=C2C=CC=C3S(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)C2=CC=CC3=C2C=CC=C3S(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.07687020

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  11  8
10  12  8
11  13  8
11  14  8
12  15  8
13  16  8
13  17  8
14  18  8
15  16  8
17  19  8
18  19  8

$$$$