58975917
  -OEChem-05122421342D

 31 32  0     0  0  0  0  0  0999 V2000
    3.7320   -1.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742    1.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    1.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    2.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6550    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  7  1  0  0  0  0
  2 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  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 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  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
 14 17  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  END
> <PUBCHEM_COMPOUND_CID>
58975917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-6-methyl-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethyl-6-methyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethyl-6-methylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
3-ethyl-6-methylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethyl-6-methyl-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyl-6-methyl-naphthalene-1-sulfonic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
BFTLWGPTUFYEDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
250.06636548

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
250.32

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

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

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.06636548

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  7  8
6  12  8
6  9  8
7  10  8
8  10  8
8  9  8

$$$$