70021797
  -OEChem-05102415452D

 20 20  0     0  0  0  0  0  0999 V2000
    2.0480    0.0000    0.0000 K   0  4  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    5.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    4.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    5.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    3.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    6.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    4.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    5.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
70021797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAQAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADASAmAAwBsAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwLAOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O.K/c11-10-7-3-5-8-4-1-2-6-9(8)10;/h1-7,11H;

> <PUBCHEM_IUPAC_INCHIKEY>
KRLNGOFZGKIRNU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
183.02122136

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8KO

> <PUBCHEM_MOLECULAR_WEIGHT>
183.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=C2O.[K]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=C2O.[K]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.02122136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
3  4  8
3  5  8
3  7  8
4  6  8
4  8  8
5  9  8
6  10  8
7  11  8
8  12  8
9  10  8

$$$$