5352494
  -OEChem-05132306362D

 27 28  0     1  0  0  0  0  0999 V2000
    7.2514   -1.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514   -0.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604   -0.6877    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8694   -1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5604   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8694   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5604    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4358   -1.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1794   -0.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -2.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1668   -2.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9539   -2.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6252   -2.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591   -0.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9248    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248    2.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.0727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASIAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASggAICCAAABADAECBCAAAACAAgIAAICAAAAAgYBAIAIQAiEAAEgAAMoALAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene

> <PUBCHEM_IUPAC_NAME>
(2Z)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7-

> <PUBCHEM_IUPAC_INCHIKEY>
WTRXKCNFPMTAJV-GHXNOFRVSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
200.083729621

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
200.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC#CC#CC=C1C=CC2(O1)CCCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC#CC#C/C=C\1/C=CC2(O1)CCCO2

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.083729621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  4  3

$$$$
