11085337
  -OEChem-11232503042D

 40 42  0     1  0  0  0  0  0999 V2000
    4.6342   -2.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    1.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    1.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9343    2.6348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7704    1.6991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6301    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    2.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -1.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    1.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    3.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    2.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    0.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    3.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    3.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    2.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    3.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    1.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    1.7811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    2.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    3.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    2.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    0.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    0.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -1.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565   -2.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036   -2.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -1.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972   -3.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4  8  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11085337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGAAAAYMGAAAAAAAAAAAAAAAAAAAAGgAACAAADwCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAAgAAIEAMAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methyl-pent-2-en-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methyl-2-penten-1-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-5-[(1<I>S</I>,3<I>R</I>,6<I>R</I>)-2,3-dimethyl-3-tricyclo[2.2.1.0<SUP>2,6</SUP>]heptanyl]-2-methylpent-2-en-1-ol

> <PUBCHEM_IUPAC_NAME>
(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methyl-pent-2-en-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-5-[(1S,3R,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methyl-pent-2-en-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12-,13+,14-,15?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PDEQKAVEYSOLJX-RQGDDBKYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
220.182715385

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

> <PUBCHEM_SMILES>
C/C(=C/CC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)/CO

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(=CCCC1(C2CC3C1(C3C2)C)C)CO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  17  5
4  18  5
5  11  6

$$$$
