57124935
  DSViewer          3D                             0

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.5130   -1.8108   -1.7917 O   0  0  0  0  0  0  0  0  0  1
    3.9018    0.6231   -0.9545 C   0  0  2  0  0  0  0  0  0  2
    4.3179   -0.9158   -0.6932 C   0  0  3  0  0  0  0  0  0  3
    3.0600   -1.5700    0.2345 C   0  0  0  0  0  0  0  0  0  4
    2.0669   -0.3164    0.7192 C   0  0  3  0  0  0  0  0  0  5
    3.9171    1.2573    0.5879 C   0  0  3  0  0  0  0  0  0  6
    2.7131    0.9320    1.4577 C   0  0  0  0  0  0  0  0  0  7
    2.5245    0.8445   -1.5604 C   0  0  0  0  0  0  0  0  0  8
    1.4574    0.2551   -0.6179 C   0  0  0  0  0  0  0  0  0  9
    5.8612   -0.7367   -0.0394 C   0  0  0  0  0  0  0  0  0 10
    4.9278    1.3334   -1.8880 C   0  0  0  0  0  0  0  0  0 11
    2.0595   -2.3943   -0.6385 C   0  0  0  0  0  0  0  0  0 12
    3.6512   -2.5351    1.2877 C   0  0  0  0  0  0  0  0  0 13
    5.2171    1.4268    1.2356 C   0  0  0  0  0  0  0  0  0 14
    6.1134    0.4395    1.0130 C   0  0  0  0  0  0  0  0  0 15
    1.2311   -0.7112    1.3129 H   0  0  0  0  0  0  0  0  0 16
    4.0677    0.4005    0.9795 H   0  0  0  0  0  0  0  0  0 17
    2.0170    1.7701    1.4924 H   0  0  0  0  0  0  0  0  0 18
    3.0203    0.6721    2.4707 H   0  0  0  0  0  0  0  0  0 19
    2.3492    1.9128   -1.6870 H   0  0  0  0  0  0  0  0  0 20
    2.4685    0.3492   -2.5297 H   0  0  0  0  0  0  0  0  0 21
    0.9423   -0.5525   -1.1381 H   0  0  0  0  0  0  0  0  0 22
    0.7438    1.0398   -0.3670 H   0  0  0  0  0  0  0  0  0 23
    6.1094   -1.6734    0.4598 H   0  0  0  0  0  0  0  0  0 24
    6.5461   -0.5755   -0.8719 H   0  0  0  0  0  0  0  0  0 25
    4.6212    2.3674   -2.0456 H   0  0  0  0  0  0  0  0  0 26
    4.9661    0.8163   -2.8468 H   0  0  0  0  0  0  0  0  0 27
    5.9146    1.3141   -1.4255 H   0  0  0  0  0  0  0  0  0 28
    1.2690   -2.7958   -0.0046 H   0  0  0  0  0  0  0  0  0 29
    2.8449   -2.9581    1.8868 H   0  0  0  0  0  0  0  0  0 30
    4.3374   -1.9901    1.9361 H   0  0  0  0  0  0  0  0  0 31
    2.5893   -3.2152   -1.1217 H   0  0  0  0  0  0  0  0  0 32
    4.1888   -3.3384    0.7839 H   0  0  0  0  0  0  0  0  0 33
    1.6216   -1.7474   -1.3987 H   0  0  0  0  0  0  0  0  0 34
    5.4483    2.2921    1.8568 H   0  0  0  0  0  0  0  0  0 35
    7.0473    0.4458    1.5750 H   0  0  0  0  0  0  0  0  0 36
    4.8215   -2.6910   -1.4565 H   0  0  0  0  0  0  0  0  0 37
  1  3  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  8  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 15  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 12 32  1  0  0  0
 12 34  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57124935

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAQAAAAAAAAGgAACAAAD0SAgAACAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAAAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O/c1-12(2)10-6-8-13(3)11(9-10)5-4-7-14(12,13)15/h4-5,10-11,15H,6-9H2,1-3H3/t10?,11?,13-,14?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OSQSDJNIURJARY-QHNNHONCSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
206.167

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
206.324

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC3(C1(CC=CC3C2)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC3CC1C=CCC2(C3(C)C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  3
2  11  6
5  4  3
6  14  3

$$$$
