80715
 OpenBabel05082101102D

 38 39  0  0  0  0  0  0  0  0999 V2000
    3.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.7500    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
    3.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.3700    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  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80715

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
262

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAAAAAAADgCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,1-dimethyl-3-phenyl-but-3-enyl)benzene

>  <PUBCHEM_IUPAC_CAS_NAME>
(2-methyl-4-phenylpent-4-en-2-yl)benzene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-methyl-4-phenylpent-4-en-2-yl)benzene

>  <PUBCHEM_IUPAC_NAME>
(2-methyl-4-phenylpent-4-en-2-yl)benzene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methyl-4-phenyl-pent-4-en-2-yl)benzene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1,1-dimethyl-3-phenyl-but-3-enyl)benzene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20/c1-15(16-10-6-4-7-11-16)14-18(2,3)17-12-8-5-9-13-17/h4-13H,1,14H2,2-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZOKCNEIWFQCSCM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6

>  <PUBCHEM_EXACT_MASS>
236.156501

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H20

>  <PUBCHEM_MOLECULAR_WEIGHT>
236.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CC(=C)C1=CC=CC=C1)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CC(=C)C1=CC=CC=C1)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.156501

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  13  8
14  16  8
15  17  8
16  18  8
17  18  8
3  7  8
3  8  8
7  10  8
8  11  8
9  14  8
9  15  8

$$$$
