13648246
  -OEChem-04292400342D

 39 40  0     1  0  0  0  0  0999 V2000
    4.7320   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    1.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -0.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13648246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgCIAiDSCAAAAAAgAAAACAEAAEgABBIAAQAAUAAEgAAIEYOIyPCPgAAAAAAAAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,5-dimethyl-1-methylene-spiro[5.5]undec-9-ene-9-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5,5-dimethyl-1-methylene-9-spiro[5.5]undec-9-enecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-9-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-9-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,5-dimethyl-1-methylidene-spiro[5.5]undec-9-ene-9-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5-dimethyl-1-methylene-spiro[5.5]undec-9-ene-9-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-11-5-4-8-14(2,3)15(11)9-6-12(7-10-15)13(16)17/h6H,1,4-5,7-10H2,2-3H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
TYVCBWCQQAMFRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
234.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC(=C)C12CCC(=CC2)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCCC(=C)C12CCC(=CC2)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3  6  3

$$$$
