70342396
  -OEChem-04162418482D

 23 24  0     1  0  0  0  0  0999 V2000
    2.8660   -0.5173    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.5173    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.9457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.3502    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  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  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 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>
70342396

> <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>
AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQAAAAADACAWAAyAcAAAAKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAO0AACgAAUAACgAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylnaphthalene-2-sulfinate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-naphthalenesulfinate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylnaphthalene-2-sulfinate

> <PUBCHEM_IUPAC_NAME>
3-methylnaphthalene-2-sulfinate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylnaphthalene-2-sulfinate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylnaphthalene-2-sulfinate

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

> <PUBCHEM_IUPAC_INCHIKEY>
NSSLVYDTYGTPSY-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=CC2=CC=CC=C2C=C1S(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=CC=CC=C2C=C1S(=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  13  8
11  14  8
13  14  8
4  10  8
4  5  8
4  8  8
5  11  8
5  9  8
6  7  8
6  8  8
7  9  8

$$$$