136090
  -OEChem-04192415592D

 16 20  0     0  0  0  0  0  0999 V2000
    2.0000   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    1.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    1.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -0.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAABgwAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAOgAAAAAAAAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cubane

> <PUBCHEM_IUPAC_CAS_NAME>
cubane

> <PUBCHEM_IUPAC_NAME_MARKUP>
cubane

> <PUBCHEM_IUPAC_NAME>
cubane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cubane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cubane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H

> <PUBCHEM_IUPAC_INCHIKEY>
TXWRERCHRDBNLG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
104.062600255

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8

> <PUBCHEM_MOLECULAR_WEIGHT>
104.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C12C3C4C1C5C2C3C45

> <PUBCHEM_OPENEYE_ISO_SMILES>
C12C3C4C1C5C2C3C45

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.062600255

> <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

$$$$