11976203
  -OEChem-10261508482D

 42 44  0     1  0  0  0  0  0999 V2000
    3.8388   -2.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0846    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7318   -0.5850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.4154    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9413   -1.5572    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.4154    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3356   -0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4154    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9305   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -0.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722   -1.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009   -0.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020   -2.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -1.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -1.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -2.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -2.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11976203

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGAAAAYAAAAAwYAAABgAAAADAAAAAGgAACAAAD0SAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
KONGRWVLXLWGDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
222.198365

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.36634

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C2C13C2C(CC3)(C)O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C2C13C2C(CC3)(C)O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <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>
2  7  3
3  17  3
4  18  3
5  13  3
6  19  3
8  22  3

$$$$
