11353257
  -OEChem-05092408082D

 83 85  0     0  0  0  0  0  0999 V2000
    7.1391    5.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    5.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3660    5.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6540   -3.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11353257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABQAAAGgAAAAAADgCwmAMyCIAABADAEiBCAAgCAAAgAAAAiAAACIgZJiKAMRiiMAAkwAEOqAeAwPAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-[3,5-bis(pent-1-ynyl)phenyl]ethynyl]-2,5-bis(3,3-dimethylbut-1-ynyl)phenyl]-1,3-dioxolane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H42O2/c1-9-11-13-15-30-25-31(16-14-12-10-2)27-32(26-30)17-18-33-28-35(20-22-39(6,7)8)36(37-40-23-24-41-37)29-34(33)19-21-38(3,4)5/h25-29,37H,9-12,23-24H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
LEXBNEYPTZBYBE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.9

> <PUBCHEM_EXACT_MASS>
542.318480578

> <PUBCHEM_MOLECULAR_FORMULA>
C39H42O2

> <PUBCHEM_MOLECULAR_WEIGHT>
542.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC#CC1=CC(=CC(=C1)C#CC2=CC(=C(C=C2C#CC(C)(C)C)C3OCCO3)C#CC(C)(C)C)C#CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC#CC1=CC(=CC(=C1)C#CC2=CC(=C(C=C2C#CC(C)(C)C)C3OCCO3)C#CC(C)(C)C)C#CCCC

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.318480578

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
11  13  8
12  13  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
4  8  8
4  9  8
8  12  8
9  11  8

$$$$