11543111
  DSViewer          3D                             0

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.6540   -2.4062   -0.8175 O   0  0  0  0  0  0  0  0  0  1
    5.1579   -0.2984   -0.7581 C   0  0  2  0  0  0  0  0  0  2
    3.9931   -0.8040    0.4740 C   0  0  3  0  0  0  0  0  0  3
    3.7889    0.0790   -0.6997 C   0  0  1  0  0  0  0  0  0  4
    3.6943   -2.2847    0.1529 C   0  0  2  0  0  0  0  0  0  5
    6.2317    0.3810    0.2002 C   0  0  1  0  0  0  0  0  0  6
    5.3955   -1.7255   -1.4044 C   0  0  0  0  0  0  0  0  0  7
    3.4919    1.6112   -0.4189 C   0  0  2  0  0  0  0  0  0  8
    5.0463   -2.7665   -0.3702 C   0  0  0  0  0  0  0  0  0  9
    5.8734    1.8909    0.3086 C   0  0  0  0  0  0  0  0  0 10
    4.4248    2.1144    0.7409 C   0  0  0  0  0  0  0  0  0 11
    2.0057    1.8684   -0.0178 C   0  0  0  0  0  0  0  0  0 12
    3.3278   -3.0840    1.4142 C   0  0  0  0  0  0  0  0  0 13
    6.3386   -0.2490    1.6234 C   0  0  0  0  0  0  0  0  0 14
    1.8022    3.3752    0.2376 C   0  0  0  0  0  0  0  0  0 15
    1.0539    1.4238   -1.1465 C   0  0  0  0  0  0  0  0  0 16
    3.2478   -0.2529    1.0390 H   0  0  0  0  0  0  0  0  0 17
    3.1970   -0.3713   -1.5038 H   0  0  0  0  0  0  0  0  0 18
    7.2221    0.3300   -0.2708 H   0  0  0  0  0  0  0  0  0 19
    4.7586   -1.8458   -2.2807 H   0  0  0  0  0  0  0  0  0 20
    6.4403   -1.8301   -1.6969 H   0  0  0  0  0  0  0  0  0 21
    3.7068    2.1835   -1.3323 H   0  0  0  0  0  0  0  0  0 22
    5.7890   -2.7921    0.4271 H   0  0  0  0  0  0  0  0  0 23
    4.9626   -3.7552   -0.8214 H   0  0  0  0  0  0  0  0  0 24
    6.5332    2.3557    1.0413 H   0  0  0  0  0  0  0  0  0 25
    6.0244    2.3576   -0.6648 H   0  0  0  0  0  0  0  0  0 26
    4.2517    3.1753    0.9214 H   0  0  0  0  0  0  0  0  0 27
    4.2192    1.5521    1.6518 H   0  0  0  0  0  0  0  0  0 28
    1.7727    1.3101    0.8991 H   0  0  0  0  0  0  0  0  0 29
    4.1253   -2.9873    2.1507 H   0  0  0  0  0  0  0  0  0 30
    3.1992   -4.1348    1.1544 H   0  0  0  0  0  0  0  0  0 31
    2.3986   -2.6973    1.8327 H   0  0  0  0  0  0  0  0  0 32
    7.0957    0.2819    2.2003 H   0  0  0  0  0  0  0  0  0 33
    6.6187   -1.2988    1.5364 H   0  0  0  0  0  0  0  0  0 34
    5.3761   -0.1708    2.1291 H   0  0  0  0  0  0  0  0  0 35
    2.5307   -3.3637   -1.0454 H   0  0  0  0  0  0  0  0  0 36
    0.7653    3.5599    0.5182 H   0  0  0  0  0  0  0  0  0 37
    2.0376    3.9329   -0.6689 H   0  0  0  0  0  0  0  0  0 38
    2.4596    3.6996    1.0443 H   0  0  0  0  0  0  0  0  0 39
    0.0226    1.6113   -0.8477 H   0  0  0  0  0  0  0  0  0 40
    1.1884    0.3591   -1.3376 H   0  0  0  0  0  0  0  0  0 41
    1.2769    1.9863   -2.0532 H   0  0  0  0  0  0  0  0  0 42
  5  1  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 17  1  0  0  0
  4  8  1  0  0  0
  4 18  1  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  6 10  1  0  0  0
  6 14  1  0  0  0
  6 19  1  0  0  0
  7  9  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 15  1  0  0  0
 12 16  1  0  0  0
 12 29  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11543111

> <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/t10-,11+,12-,13?,14+,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KONGRWVLXLWGDV-XWBCKKLOSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]([C@H]2[C@]13C2[C@@](CC3)(C)O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
5  1  6
2  7  6
3  17  3
4  18  6
6  14  5
8  12  6

$$$$
