46173847
  -OEChem-09292123562D

 22 24  0     1  0  0  0  0  0999 V2000
    5.8640   -0.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -2.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550    0.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3479    0.9836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7621    0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550    1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    0.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    2.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    2.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -0.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -1.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    0.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  1 13  1  0  0  0  0
  6  2  1  6  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46173847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAABgAQIAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAAACAAABACIACDSCAAAAAAgAAAICAAAAEgBBAIAIAACEAAEwAAKIYPAAAAKgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6S)-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,6S)-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>,6<I>S</I>)-4,7-dioxadispiro[4.0.4<SUP>6</SUP>.2<SUP>5</SUP>]dodeca-1,9-diene-3,8-dione

> <PUBCHEM_IUPAC_NAME>
(5S,6S)-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,6S)-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,6S)-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2/t9-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JLUQTCXCAFSSLD-NXEZZACHSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
192.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
192.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2(C13C=CC(=O)O3)C=CC(=O)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@]2([C@@]13C=CC(=O)O3)C=CC(=O)O2

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.04225873

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5  1  5
6  2  6

$$$$
