6437737
 OpenBabel05082101102D

 30 32  0  0  1  0  0  0  0  0999 V2000
    3.6598    0.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974   -0.0184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6562    0.9475    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0247   -0.6104    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6827    0.3293    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9196    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552    0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964   -1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2964   -1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589    0.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -1.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2374    2.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065    2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492    0.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2501    1.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -2.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -1.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -1.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -1.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9864   -1.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2964   -2.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164   -1.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2964   -0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437737

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
305

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAA0QAAAAAAAAEgAAAAAGgAAAAAADRSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEgAAIAAOIzPDOgAAAAAAAAAAAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(9E)-9-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(9E)-9-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>E</I>)-9-ethylidene-3-oxatricyclo[6.2.1.0<SUP>2,7</SUP>]undecan-4-one

>  <PUBCHEM_IUPAC_NAME>
(9E)-9-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9E)-9-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9E)-9-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O2/c1-2-7-5-8-6-10(7)9-3-4-11(13)14-12(8)9/h2,8-10,12H,3-6H2,1H3/b7-2+

>  <PUBCHEM_IUPAC_INCHIKEY>
LLVFKEOMLYDSGT-FARCUNLSSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
192.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C1CC2CC1C3C2OC(=O)CC3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/1\CC2CC1C3C2OC(=O)CC3

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
6  1  3
3  7  3
4  7  3
5  10  3

$$$$
