5352496
  -OEChem-05132306352D

 27 28  0     1  0  0  0  0  0999 V2000
    2.8954   -3.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -2.6884    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5134   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044   -4.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -4.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    3.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    4.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -3.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -2.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396   -4.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108   -4.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -4.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -4.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -2.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688   -0.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    4.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    4.4794    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>
5352496

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-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-KPKJPENVSA-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

$$$$
