59986358
  -OEChem-05092402352D

 31 32  0     0  0  0  0  0  0999 V2000
    3.4030   -1.0843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    0.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2648   -1.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0618   -1.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034    1.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    2.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410   -1.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712   -0.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252   -0.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2743    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 13  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 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  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>
59986358

> <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>
AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAO0AACgAAQAACgAAUAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-ethyl-5-methyl-naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-ethyl-5-methyl-2-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-ethyl-5-methylnaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
7-ethyl-5-methylnaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethyl-5-methyl-naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-ethyl-5-methyl-naphthalene-2-sulfonic acid

> <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)

> <PUBCHEM_IUPAC_INCHIKEY>
VGFDWDIJAYFSHO-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)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>
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>
11  13  8
13  15  8
14  15  8
5  14  8
5  6  8
5  7  8
6  11  8
6  9  8
7  10  8
8  10  8
8  9  8

$$$$