91749657
  DSViewer          3D                             0

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    4.4213    1.4490   -0.6865 C   0  0  2  0  0  0  0  0  0  3
    3.9824    2.5407    0.2921 C   0  0  3  0  0  0  0  0  0  4
    2.9140    1.2783   -1.0053 C   0  0  3  0  0  0  0  0  0  5
    2.7715    2.7912   -0.6202 C   0  0  0  0  0  0  0  0  0  6
    3.4438    1.9861    1.6574 C   0  0  0  0  0  0  0  0  0  7
    5.1967    0.1949   -0.1578 C   0  0  0  0  0  0  0  0  0  8
    2.1902    0.5206    0.0891 C   0  0  0  0  0  0  0  0  0  9
    5.1593    2.0547   -1.9030 C   0  0  0  0  0  0  0  0  0 10
    2.4181    0.8643    1.3604 C   0  0  0  0  0  0  0  0  0 11
    6.6439    0.5795    0.2261 C   0  0  0  0  0  0  0  0  0 12
    1.2026   -0.5608   -0.2573 C   0  0  0  0  0  0  0  0  0 13
    7.4427   -0.6808    0.4233 C   0  0  0  0  0  0  0  0  0 14
    8.7719   -0.6647    0.3057 C   0  0  0  0  0  0  0  0  0 15
    9.5494   -1.9432    0.4425 C   0  0  0  0  0  0  0  0  0 16
    9.4932    0.6156   -0.0234 C   0  0  0  0  0  0  0  0  0 17
   11.6358   -2.8996    0.1396 C   0  0  0  0  0  0  0  0  0 18
   13.1094   -2.9017   -0.1492 C   0  0  0  0  0  0  0  0  0 19
    4.6807    3.3858    0.3636 H   0  0  0  0  0  0  0  0  0 20
    2.6746    1.0262   -2.0452 H   0  0  0  0  0  0  0  0  0 21
    1.8482    3.0522   -0.1029 H   0  0  0  0  0  0  0  0  0 22
    2.9433    3.4945   -1.4350 H   0  0  0  0  0  0  0  0  0 23
    4.2704    1.5832    2.2425 H   0  0  0  0  0  0  0  0  0 24
    2.9603    2.7882    2.2151 H   0  0  0  0  0  0  0  0  0 25
    4.6851   -0.2000    0.7200 H   0  0  0  0  0  0  0  0  0 26
    5.2221   -0.5666   -0.9372 H   0  0  0  0  0  0  0  0  0 27
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    6.0441    2.5918   -1.5613 H   0  0  0  0  0  0  0  0  0 29
    4.4955    2.7438   -2.4252 H   0  0  0  0  0  0  0  0  0 30
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   10.5653    0.4261   -0.0760 H   0  0  0  0  0  0  0  0  0 40
    9.2932    1.3555    0.7517 H   0  0  0  0  0  0  0  0  0 41
    9.1440    0.9933   -0.9844 H   0  0  0  0  0  0  0  0  0 42
   13.4860   -3.9238   -0.1117 H   0  0  0  0  0  0  0  0  0 43
   13.6269   -2.2968    0.5954 H   0  0  0  0  0  0  0  0  0 44
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M  END
> <PUBCHEM_COMPOUND_CID>
91749657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAAgAAIIAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methyl-pent-2-enyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(E)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methylpent-2-enyl] ester

> <PUBCHEM_IUPAC_NAME>
[(E)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methylpent-2-enyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methyl-pent-2-enyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(E)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methyl-pent-2-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)15-8-7-13(2)16(17)10-15/h6-7,15-16H,5,8-11H2,1-4H3/b12-6+/t15?,16?,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BDYQEBZJCFGMCH-UWRAEBMMSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
262.193

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
262.387

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2CC1C2(C)CCC=C(C)COC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC2CC1[C@]2(C)CC/C=C(\C)/COC(=O)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  10  6
4  6  3
5  9  3

$$$$
