67454693
  -OEChem-05092413382D

 23 24  0     1  0  0  0  0  0999 V2000
    2.8660   -1.7500    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.5829    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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
67454693

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
224

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQAAAAADACAWAAyAcAAAAKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAACgAAUAAAgAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylnaphthalene-1-sulfinate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-1-naphthalenesulfinate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methylnaphthalene-1-sulfinate

> <PUBCHEM_IUPAC_NAME>
4-methylnaphthalene-1-sulfinate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylnaphthalene-1-sulfinate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylnaphthalene-1-sulfinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O2S/c1-8-6-7-11(14(12)13)10-5-3-2-4-9(8)10/h2-7H,1H3,(H,12,13)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
JHJRQVIKMZEAHQ-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
205.03232570

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9O2S-

> <PUBCHEM_MOLECULAR_WEIGHT>
205.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C2=CC=CC=C12)S(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C2=CC=CC=C12)S(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.03232570

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  14  8
13  14  8
4  5  8
4  6  8
4  9  8
5  10  8
5  7  8
6  8  8
7  11  8
8  11  8
9  13  8

$$$$