23550194
  -OEChem-04192417442D

 25 26  0     0  0  0  0  0  0999 V2000
    3.0000   -0.8623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    2.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    1.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -0.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659   -0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    0.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -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 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  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
M  END
> <PUBCHEM_COMPOUND_CID>
23550194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOwAACgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-methyl-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
7-methylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O3S/c1-8-5-6-9-3-2-4-11(10(9)7-8)15(12,13)14/h2-7H,1H3,(H,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
BXJIZCYGEBTLGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
222.03506535

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
222.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=CC=C2S(=O)(=O)O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=CC=C2S(=O)(=O)O)C=C1

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.03506535

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

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

$$$$