70467679
  -OEChem-05231306192D

 35 36  0     0  0  0  0  0  0999 V2000
    3.9042   -2.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289   -1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    2.4895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    2.8363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    1.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -1.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076   -0.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -0.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -1.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    1.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    2.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    1.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003   -1.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367    1.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    3.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    3.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70467679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAAAAAAAGgAACAAADgCAgAAACAAAAgCIACDSCAAAAAAgAAAIAAEAAAgAABIAAQAAQAAEgAAAAAGIyOCPAAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-allyl-4-bicyclo[2.2.2]octanyl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-prop-2-enyl-4-bicyclo[2.2.2]octanyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(1-prop-2-enyl-4-bicyclo[2.2.2]octanyl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-prop-2-enyl-4-bicyclo[2.2.2]octanyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-allyl-4-bicyclo[2.2.2]octanyl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O2/c1-2-3-12-4-7-13(8-5-12,9-6-12)10-11(14)15/h2H,1,3-10H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
CQGBCJYWCGMDRJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
208.14633

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
208.2967

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC12CCC(CC1)(CC2)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC12CCC(CC1)(CC2)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.14633

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$