59986357
  -OEChem-04262400562D

 30 31  0     0  0  0  0  0  0999 V2000
    2.8660   -1.0843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5843    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7278   -1.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5249   -1.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    1.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393    2.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265    1.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -1.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343   -0.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6882   -0.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59986357

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQAAAAADACAWAAyAcAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAO0AACgAAQAACgAAUAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-ethyl-5-methyl-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
7-ethyl-5-methyl-2-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-ethyl-5-methylnaphthalene-2-sulfonate

> <PUBCHEM_IUPAC_NAME>
7-ethyl-5-methylnaphthalene-2-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethyl-5-methyl-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-ethyl-5-methyl-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14O3S/c1-3-10-6-9(2)13-5-4-12(17(14,15)16)8-11(13)7-10/h4-8H,3H2,1-2H3,(H,14,15,16)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
VGFDWDIJAYFSHO-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
249.05854045

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13O3S-

> <PUBCHEM_MOLECULAR_WEIGHT>
249.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=C(C=CC(=C2)S(=O)(=O)[O-])C(=C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=C(C=CC(=C2)S(=O)(=O)[O-])C(=C1)C

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.05854045

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  15  8
5  13  8
5  6  8
5  8  8
6  12  8
6  9  8
7  10  8
7  9  8
8  10  8

$$$$