14350
  DSViewer          3D                             0

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.7592   -2.5706    1.1037 O   0  0  0  0  0  0  0  0  0  1
    5.0088    0.7873   -0.2433 C   0  0  3  0  0  0  0  0  0  2
    5.8038    1.5357    0.9396 C   0  0  0  0  0  0  0  0  0  3
    3.8440    1.7849   -0.3408 C   0  0  3  0  0  0  0  0  0  4
    4.5011    2.4790    0.7988 C   0  0  0  0  0  0  0  0  0  5
    3.0305   -2.4965   -0.3767 C   0  0  3  0  0  0  0  0  0  6
    4.6896   -0.6721    0.1475 C   0  0  0  0  0  0  0  0  0  7
    1.6759   -2.1282    0.2768 C   0  0  3  0  0  0  0  0  0  8
    3.8679   -1.3464   -0.9627 C   0  0  0  0  0  0  0  0  0  9
    2.3745    1.3751    0.0015 C   0  0  0  0  0  0  0  0  0 10
    1.0268   -0.6754    0.6608 C   0  0  0  0  0  0  0  0  0 11
    6.4522    2.9339    0.9293 C   0  0  0  0  0  0  0  0  0 12
    7.0559    1.2537    0.0770 C   0  0  0  0  0  0  0  0  0 13
    1.9420    0.5013    1.1765 C   0  0  0  0  0  0  0  0  0 14
    2.8095   -3.7447   -1.2482 C   0  0  0  0  0  0  0  0  0 15
    1.4061    1.8745   -0.7786 C   0  0  0  0  0  0  0  0  0 16
    5.5682    0.8030   -1.1933 H   0  0  0  0  0  0  0  0  0 17
    3.9025    2.3889   -1.2528 H   0  0  0  0  0  0  0  0  0 18
    3.8852    2.4643    1.6980 H   0  0  0  0  0  0  0  0  0 19
    4.7647    3.5082    0.5551 H   0  0  0  0  0  0  0  0  0 20
    5.6214   -1.2195    0.2898 H   0  0  0  0  0  0  0  0  0 21
    4.1176   -0.6803    1.0753 H   0  0  0  0  0  0  0  0  0 22
    0.9266   -2.9067    0.0635 H   0  0  0  0  0  0  0  0  0 23
    4.5433   -1.7424   -1.7210 H   0  0  0  0  0  0  0  0  0 24
    3.2029   -0.6112   -1.4160 H   0  0  0  0  0  0  0  0  0 25
    0.5260   -0.3108   -0.2361 H   0  0  0  0  0  0  0  0  0 26
    0.2878   -0.8603    1.4404 H   0  0  0  0  0  0  0  0  0 27
    7.9394    1.6493    0.5779 H   0  0  0  0  0  0  0  0  0 28
    6.9440    1.7344   -0.8948 H   0  0  0  0  0  0  0  0  0 29
    7.1681    0.1782   -0.0608 H   0  0  0  0  0  0  0  0  0 30
    6.9093    3.1301    1.8991 H   0  0  0  0  0  0  0  0  0 31
    5.6900    3.6869    0.7284 H   0  0  0  0  0  0  0  0  0 32
    7.2163    2.9749    0.1530 H   0  0  0  0  0  0  0  0  0 33
    2.8249    0.0862    1.6625 H   0  0  0  0  0  0  0  0  0 34
    1.3841    1.1066    1.8910 H   0  0  0  0  0  0  0  0  0 35
    3.0527   -3.5123   -2.2849 H   0  0  0  0  0  0  0  0  0 36
    1.7668   -4.0553   -1.1810 H   0  0  0  0  0  0  0  0  0 37
    3.4521   -4.5521   -0.8970 H   0  0  0  0  0  0  0  0  0 38
    1.6604    2.5346   -1.6079 H   0  0  0  0  0  0  0  0  0 39
    0.3641    1.6207   -0.5839 H   0  0  0  0  0  0  0  0  0 40
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  2 17  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 18  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 11  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 14  1  0  0  0
 10 16  2  0  0  0
 11 14  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14350

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAEgBgAAAAAAAAAAAAAAAAAGCQAAAAGgAAAAAAD1SggAICAAAABACAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQACAAAEgAAAAAGAwPAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NVEQFIOZRFFVFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
220.183

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2C1CCC3(C(O3)CCC2=C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2C1CCC3(C(O3)CCC2=C)C)C

> <PUBCHEM_CACTVS_TPSA>
12.5

> <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>
4

> <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  3  3
4  10  3
6  15  3
8  11  3

$$$$
