98808
  -OEChem-04262401522D

 12 13  0     0  0  0  0  0  0999 V2000
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -0.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    0.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
92

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgAAAAAAAAAAAAAAAAAABAgAAAAAAgAAAAAAAAAAAAAAAAGAAAAAAADQCAAAAAAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAAAAQAAAAAAgAAIAAIAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bicyclo[2.2.0]hexa-2,5-diene

> <PUBCHEM_IUPAC_CAS_NAME>
bicyclo[2.2.0]hexa-2,5-diene

> <PUBCHEM_IUPAC_NAME_MARKUP>
bicyclo[2.2.0]hexa-2,5-diene

> <PUBCHEM_IUPAC_NAME>
bicyclo[2.2.0]hexa-2,5-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bicyclo[2.2.0]hexa-2,5-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bicyclo[2.2.0]hexa-2,5-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H

> <PUBCHEM_IUPAC_INCHIKEY>
CTLSARLLLBZBRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
78.0469501914

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6

> <PUBCHEM_MOLECULAR_WEIGHT>
78.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2C1C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2C1C=C2

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
78.0469501914

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$