62697
  -OEChem-05052407402D

 26 25  0     0  0  0  0  0  0999 V2000
    1.8360    6.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    7.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    7.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    6.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    6.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    4.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    4.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    3.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    7.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    7.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    8.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  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 13  1  0  0  0  0
  3  5  2  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
89.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADACAGAAwAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
buta-1,3-diene;styrene

> <PUBCHEM_IUPAC_CAS_NAME>
buta-1,3-diene;styrene

> <PUBCHEM_IUPAC_NAME_MARKUP>
buta-1,3-diene;styrene

> <PUBCHEM_IUPAC_NAME>
buta-1,3-diene;styrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
buta-1,3-diene;ethenylbenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
buta-1,3-diene;styrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-2/h2-7H,1H2;3-4H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
MTAZNLWOLGHBHU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
158.109550447

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14

> <PUBCHEM_MOLECULAR_WEIGHT>
158.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC=C.C=CC1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC=C.C=CC1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.109550447

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

$$$$