70254787
  -OEChem-05052412362D

 24 25  0     1  0  0  0  0  0999 V2000
    3.4030    1.0173    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    0.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -2.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034   -2.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8273    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 10  1  0  0  0  0
  2 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  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
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70254787

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQACAAADACAWAAyAcAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAACgAAQAAAgAAUAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methylnaphthalene-2-sulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-naphthalenesulfinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methylnaphthalene-2-sulfinic acid

> <PUBCHEM_IUPAC_NAME>
5-methylnaphthalene-2-sulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methylnaphthalene-2-sulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylnaphthalene-2-sulfinic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
SRNNNBNSZPGBNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
206.04015073

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
206.26

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

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

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.04015073

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  12  8
11  13  8
4  5  8
4  6  8
4  7  8
5  8  8
5  9  8
6  11  8
7  12  8
8  10  8
9  13  8

$$$$