5460712
  -OEChem-05062402382D

 48 54  0     0  0  0  0  0  0999 V2000
    5.7364    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183    2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5204    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203    2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016    3.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711   -3.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    5.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4640    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -5.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    5.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727    5.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -5.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    2.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0457    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2929   -2.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    3.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0016    2.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   -2.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -3.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9791    5.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9973    3.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -3.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -5.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    6.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109    5.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -5.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -6.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  1  0  0  0  0
  8 18  2  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  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  1  0  0  0  0
 25 43  1  0  0  0  0
 26 30  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5460712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGAAAAAAADACAGAAwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
heptacene

> <PUBCHEM_IUPAC_CAS_NAME>
heptacene

> <PUBCHEM_IUPAC_NAME_MARKUP>
heptacene

> <PUBCHEM_IUPAC_NAME>
heptacene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptacene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptacene

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

> <PUBCHEM_IUPAC_INCHIKEY>
KDEZIUOWTXJEJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.6

> <PUBCHEM_EXACT_MASS>
378.140850574

> <PUBCHEM_MOLECULAR_FORMULA>
C30H18

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=C3C=C4C=C5C=C6C=C7C=CC=CC7=CC6=CC5=CC4=CC3=CC2=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=C3C=C4C=C5C=C6C=C7C=CC=CC7=CC6=CC5=CC4=CC3=CC2=C1

> <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  11  8
1  2  8
1  9  8
15  19  8
16  20  8
17  21  8
18  22  8
19  20  8
19  23  8
2  10  8
2  12  8
20  24  8
21  22  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  28  8
29  30  8
3  13  8
3  4  8
3  9  8
4  10  8
4  14  8
5  11  8
5  15  8
5  6  8
6  12  8
6  16  8
7  13  8
7  17  8
7  8  8
8  14  8
8  18  8

$$$$