20645258
  -OEChem-05042406452D

 28 29  0     0  0  0  0  0  0999 V2000
    3.7320   -0.8623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    2.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979   -0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742    0.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1723    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 28  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  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>
20645258

> <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>
3,7-dimethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,7-dimethyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
3,7-dimethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dimethylnaphthalene-1-sulfonic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
DBYNVVXWOQJBKG-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=CC2=C(C=C1)C=C(C=C2S(=O)(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)C=C(C=C2S(=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  12  8
12  14  8
13  14  8
5  10  8
5  6  8
5  7  8
6  13  8
6  9  8
7  11  8
8  11  8
8  9  8

$$$$