67326531
  -OEChem-04262416182D

 29 31  0     1  0  0  0  0  0999 V2000
    6.4144    0.9697    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    1.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    1.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    0.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    0.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -2.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -2.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -2.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    2.0996    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 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67326531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGAQACAAADACAWAAwAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAgAAUAACAAAUAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9,10-dihydroanthracene-1-sulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
9,10-dihydroanthracene-1-sulfinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
9,10-dihydroanthracene-1-sulfinic acid

> <PUBCHEM_IUPAC_NAME>
9,10-dihydroanthracene-1-sulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9,10-dihydroanthracene-1-sulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9,10-dihydroanthracene-1-sulfinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O2S/c15-17(16)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-7H,8-9H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
VQCKPLCNFJYJDL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
244.05580079

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
244.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=C(CC3=CC=CC=C31)C(=CC=C2)S(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=C(CC3=CC=CC=C31)C(=CC=C2)S(=O)O

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.05580079

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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
11  15  8
12  16  8
13  17  8
14  15  8
16  17  8
5  10  8
5  7  8
7  11  8
8  12  8
8  9  8
9  13  8

$$$$