10955174
  DSViewer          3D                             0

 42 44  0  0  0  0  0  0  0  0999 V2000
    4.2812   -1.7723   -1.8317 O   0  0  0  0  0  0  0  0  0  1
    3.8246    0.6534   -0.9115 C   0  0  2  0  0  0  0  0  0  2
    4.0914   -0.9945   -0.6419 C   0  0  1  0  0  0  0  0  0  3
    4.1212    1.2636    0.5203 C   0  0  1  0  0  0  0  0  0  4
    2.8332   -1.6068    0.1642 C   0  0  0  0  0  0  0  0  0  5
    2.1797   -0.3893    0.9384 C   0  0  1  0  0  0  0  0  0  6
    3.2010    0.4985    1.6644 C   0  0  0  0  0  0  0  0  0  7
    2.4076    0.9594   -1.3255 C   0  0  0  0  0  0  0  0  0  8
    1.4612    0.5172   -0.1572 C   0  0  0  0  0  0  0  0  0  9
    5.7575    1.1309    0.7319 C   0  0  2  0  0  0  0  0  0 10
    5.3828   -1.2527    0.3951 C   0  0  0  0  0  0  0  0  0 11
    6.3977   -0.2588    0.2408 C   0  0  0  0  0  0  0  0  0 12
    4.7455    1.3283   -1.9971 C   0  0  0  0  0  0  0  0  0 13
    1.6450   -2.1463   -0.7126 C   0  0  0  0  0  0  0  0  0 14
    3.3346   -2.8128    1.0023 C   0  0  0  0  0  0  0  0  0 15
    6.0667    1.4679    2.2022 C   0  0  0  0  0  0  0  0  0 16
    3.8822    2.3333    0.5937 H   0  0  0  0  0  0  0  0  0 17
    1.4075   -0.7631    1.6239 H   0  0  0  0  0  0  0  0  0 18
    3.8381   -0.1156    2.3008 H   0  0  0  0  0  0  0  0  0 19
    2.6809    1.2370    2.2746 H   0  0  0  0  0  0  0  0  0 20
    2.2972    2.0284   -1.5075 H   0  0  0  0  0  0  0  0  0 21
    2.1592    0.4083   -2.2325 H   0  0  0  0  0  0  0  0  0 22
    0.6314   -0.0481   -0.5815 H   0  0  0  0  0  0  0  0  0 23
    1.0786    1.4121    0.3335 H   0  0  0  0  0  0  0  0  0 24
    6.2840    1.8582    0.1006 H   0  0  0  0  0  0  0  0  0 25
    5.0197   -1.2287    1.4226 H   0  0  0  0  0  0  0  0  0 26
    5.8135   -2.2316    0.1843 H   0  0  0  0  0  0  0  0  0 27
    6.6969   -0.1862   -0.8049 H   0  0  0  0  0  0  0  0  0 28
    7.2654   -0.5095    0.8509 H   0  0  0  0  0  0  0  0  0 29
    4.4879    2.3835   -2.0877 H   0  0  0  0  0  0  0  0  0 30
    4.5971    0.8349   -2.9577 H   0  0  0  0  0  0  0  0  0 31
    5.7894    1.2340   -1.6981 H   0  0  0  0  0  0  0  0  0 32
    0.8594   -2.5320   -0.0630 H   0  0  0  0  0  0  0  0  0 33
    2.0047   -2.9454   -1.3608 H   0  0  0  0  0  0  0  0  0 34
    1.2459   -1.3360   -1.3228 H   0  0  0  0  0  0  0  0  0 35
    2.5002   -3.2430    1.5561 H   0  0  0  0  0  0  0  0  0 36
    4.0997   -2.4766    1.7021 H   0  0  0  0  0  0  0  0  0 37
    3.7566   -3.5671    0.3381 H   0  0  0  0  0  0  0  0  0 38
    4.4277   -2.7210   -1.6003 H   0  0  0  0  0  0  0  0  0 39
    7.1400    1.3895    2.3755 H   0  0  0  0  0  0  0  0  0 40
    5.5421    0.7691    2.8537 H   0  0  0  0  0  0  0  0  0 41
    5.7374    2.4840    2.4196 H   0  0  0  0  0  0  0  0  0 42
  3  1  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2 13  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 12  1  0  0  0
 10 16  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  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 36  1  0  0  0
 15 37  1  0  0  0
 15 38  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>
10955174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAYAAAAAAAAGgAACAAAD0SAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GGHMUJBZYLPWFD-CUZKYEQNSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(C(C3CCC2(C1C3)C)(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O

> <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>
0

> <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>
3  1  6
10  16  5
2  13  6
4  17  5
6  18  5

$$$$
