5370623
  -OEChem-05072401532D

 25 25  0     0  0  0  0  0  0999 V2000
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5370623

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
127

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADACAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-1-ethylprop-1-enyl]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
[(E)-pent-2-en-3-yl]benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-pent-2-en-3-yl]benzene

> <PUBCHEM_IUPAC_NAME>
[(E)-pent-2-en-3-yl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-pent-2-en-3-yl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-1-ethylprop-1-enyl]benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14/c1-3-10(4-2)11-8-6-5-7-9-11/h3,5-9H,4H2,1-2H3/b10-3+

> <PUBCHEM_IUPAC_INCHIKEY>
WSZVSPSKVZOVQE-XCVCLJGOSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
146.109550447

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14

> <PUBCHEM_MOLECULAR_WEIGHT>
146.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=CC)C1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C(=C\C)/C1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.109550447

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
3  6  8
3  7  8
6  8  8
7  9  8
8  11  8
9  11  8

$$$$