59692258
  -OEChem-05142414052D

 28 29  0     0  0  0  0  0  0999 V2000
    3.0000   -1.3623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    2.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -1.0169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684    2.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    3.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -0.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659   -0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    0.1493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.6723    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  8  1  0  0  0  0
  2 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 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
M  END
> <PUBCHEM_COMPOUND_CID>
59692258

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dimethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dimethyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dimethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
5,7-dimethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dimethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dimethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O3S/c1-8-6-9(2)10-4-3-5-12(11(10)7-8)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
UVHDNZRWDKBSDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
236.05071541

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
236.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C=CC=C(C2=C1)S(=O)(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C=CC=C(C2=C1)S(=O)(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.05071541

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  11  8
12  14  8
13  14  8
5  6  8
5  8  8
5  9  8
6  12  8
6  7  8
7  11  8
8  13  8
9  10  8

$$$$