13782171
  -OEChem-04192414022D

 25 26  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
    3.7320    0.1377    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
    2.8660    1.6377    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
    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
    5.4920    2.1723    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
    6.3981    0.6169    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
    2.3291    0.3277    0.0000 H   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
    5.4848    2.7923    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
    6.9338    0.3048    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
    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  6  1  0  0  0  0
  2 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  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
M  END
> <PUBCHEM_COMPOUND_CID>
13782171

> <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>
3-methylnaphthalene-1-sulfonic acid

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
LOKIHIVOAUQJNI-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=CC=CC=C2C(=C1)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=CC=CC=C2C(=C1)S(=O)(=O)O

> <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>
11  14  8
12  15  8
14  15  8
5  11  8
5  6  8
5  7  8
6  9  8
7  10  8
7  12  8
8  10  8
8  9  8

$$$$