111402
  DSViewer          3D                             0

 40 42  0  0  0  0  0  0  0  0999 V2000
    6.8400    1.5933   -1.1429 O   0  0  0  0  0  0  0  0  0  1
    4.0987   -0.5524    0.3084 C   0  0  3  0  0  0  0  0  0  2
    2.9055   -0.2800   -0.6166 C   0  0  3  0  0  0  0  0  0  3
    2.3822    1.1696   -0.1726 C   0  0  0  0  0  0  0  0  0  4
    3.6123    1.7973    0.4279 C   0  0  3  0  0  0  0  0  0  5
    3.8580    0.4356    1.4257 C   0  0  0  0  0  0  0  0  0  6
    4.0341   -2.0581    0.4582 C   0  0  3  0  0  0  0  0  0  7
    1.8178   -1.3545   -0.2488 C   0  0  0  0  0  0  0  0  0  8
    5.5454   -0.1724   -0.2463 C   0  0  0  0  0  0  0  0  0  9
    2.5634   -2.2238    0.8627 C   0  0  0  0  0  0  0  0  0 10
    4.9900    2.3429    0.0896 C   0  0  3  0  0  0  0  0  0 11
    5.8237    1.2795   -0.5141 C   0  0  0  0  0  0  0  0  0 12
    1.4613    1.0829    1.0990 C   0  0  0  0  0  0  0  0  0 13
    1.5469    1.8760   -1.2599 C   0  0  0  0  0  0  0  0  0 14
    5.0357   -2.6283    1.4778 C   0  0  0  0  0  0  0  0  0 15
    4.9399    3.5529   -0.8669 C   0  0  0  0  0  0  0  0  0 16
    3.3530   -0.4712   -1.5996 H   0  0  0  0  0  0  0  0  0 17
    3.7858    1.6375   -0.6413 H   0  0  0  0  0  0  0  0  0 18
    2.9793    0.1886    2.0214 H   0  0  0  0  0  0  0  0  0 19
    4.7223    0.5463    2.0806 H   0  0  0  0  0  0  0  0  0 20
    4.1972   -2.5134   -0.5296 H   0  0  0  0  0  0  0  0  0 21
    0.9198   -0.8856    0.1534 H   0  0  0  0  0  0  0  0  0 22
    1.5545   -1.9622   -1.1145 H   0  0  0  0  0  0  0  0  0 23
    6.2767   -0.5159    0.4854 H   0  0  0  0  0  0  0  0  0 24
    5.6880   -0.7107   -1.1834 H   0  0  0  0  0  0  0  0  0 25
    2.2560   -3.2687    0.8209 H   0  0  0  0  0  0  0  0  0 26
    2.3804   -1.8304    1.8626 H   0  0  0  0  0  0  0  0  0 27
    5.4739    2.6796    1.0185 H   0  0  0  0  0  0  0  0  0 28
    1.2245    2.8510   -0.8948 H   0  0  0  0  0  0  0  0  0 29
    0.6724    1.2703   -1.4977 H   0  0  0  0  0  0  0  0  0 30
    2.1527    2.0065   -2.1566 H   0  0  0  0  0  0  0  0  0 31
    1.1241    2.0825    1.3728 H   0  0  0  0  0  0  0  0  0 32
    2.0236    0.6502    1.9265 H   0  0  0  0  0  0  0  0  0 33
    0.5971    0.4557    0.8802 H   0  0  0  0  0  0  0  0  0 34
    4.9273   -3.7117    1.5276 H   0  0  0  0  0  0  0  0  0 35
    4.8394   -2.1985    2.4601 H   0  0  0  0  0  0  0  0  0 36
    6.0509   -2.3790    1.1690 H   0  0  0  0  0  0  0  0  0 37
    5.9536    3.8975   -1.0711 H   0  0  0  0  0  0  0  0  0 38
    4.3690    4.3584   -0.4049 H   0  0  0  0  0  0  0  0  0 39
    4.4617    3.2586   -1.8011 H   0  0  0  0  0  0  0  0  0 40
  1 12  2  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 18  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7 10  1  0  0  0
  7 15  1  0  0  0
  7 21  1  0  0  0
  8 10  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 12  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 28  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111402

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAABgAYAADAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CHPQWDBBFXQHQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
220.183

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C13CC(C2(C)C)C(C(=O)C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2C13CC(C2(C)C)C(C(=O)C3)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  3
2  6  3
3  8  3
5  4  3
7  15  3

$$$$
