71601
  -OEChem-05092413262D

 12 12  0     0  0  0  0  0  0999 V2000
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.8100    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.8100    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  ISO  6   7   2   8   2   9   2  10   2  11   2  12   2
M  END
> <PUBCHEM_COMPOUND_CID>
71601

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
15.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAACACAEAAwAIAAAACAACBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3,4,5,6-hexadeuteriobenzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,3,4,5,6-hexadeuteriobenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,3,4,5,6-hexadeuteriobenzene

> <PUBCHEM_IUPAC_NAME>
1,2,3,4,5,6-hexadeuteriobenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3,4,5,6-hexadeuteriobenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3,4,5,6-hexadeuteriobenzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D

> <PUBCHEM_IUPAC_INCHIKEY>
UHOVQNZJYSORNB-MZWXYZOWSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
84.0846106671

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6

> <PUBCHEM_MOLECULAR_WEIGHT>
84.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
84.0846106671

> <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>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$