82338
  -OEChem-05082403502D

 48 52  0     0  0  0  0  0  0999 V2000
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 31  1  0  0  0  0
  8 12  2  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  3  0  0  0  0
 16 18  3  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 43  1  0  0  0  0
 26 30  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGAAAAAAADACAGAAwAMAAAADAEiBCAAgCAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9,10-bis(2-phenylethynyl)anthracene

> <PUBCHEM_IUPAC_CAS_NAME>
9,10-bis(2-phenylethynyl)anthracene

> <PUBCHEM_IUPAC_NAME_MARKUP>
9,10-bis(2-phenylethynyl)anthracene

> <PUBCHEM_IUPAC_NAME>
9,10-bis(2-phenylethynyl)anthracene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9,10-bis(2-phenylethynyl)anthracene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9,10-bis(2-phenylethynyl)anthracene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H

> <PUBCHEM_IUPAC_INCHIKEY>
ZHBOFZNNPZNWGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
378.140850574

> <PUBCHEM_MOLECULAR_FORMULA>
C30H18

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C#CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C#CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C#CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C#CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.140850574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1  2  8
1  5  8
1  7  8
10  14  8
11  12  8
13  14  8
19  21  8
19  23  8
2  6  8
2  8  8
20  22  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  29  8
28  30  8
3  4  8
3  5  8
3  9  8
4  10  8
4  6  8
7  11  8
8  12  8
9  13  8

$$$$