34696
  -OEChem-04252403082D

 18 18  0     0  0  0  0  0  0999 V2000
    2.5728    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    0.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    0.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    1.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    1.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426   -1.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -1.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
111

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAGAAAAAAACACAAAAAAAAAAACAACBCAAAAAAAgAAAICAAAAAgIAAAAAQAAAAAAAAAIgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cycloocta-1,3,6-triene

> <PUBCHEM_IUPAC_CAS_NAME>
cycloocta-1,3,6-triene

> <PUBCHEM_IUPAC_NAME_MARKUP>
cycloocta-1,3,6-triene

> <PUBCHEM_IUPAC_NAME>
cycloocta-1,3,6-triene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cycloocta-1,3,6-triene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cycloocta-1,3,6-triene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
LHNSMWDERKGLJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
106.078250319

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10

> <PUBCHEM_MOLECULAR_WEIGHT>
106.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CCC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CCC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
106.078250319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1  3  8
1  5  8
2  4  8
2  6  8
3  4  8
5  7  8
6  8  8
7  8  8

$$$$