5363523
  -OEChem-04082401262D

 55 55  0     1  0  0  0  0  0999 V2000
    6.2588    2.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.4323    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.2983    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5000    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    0.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -0.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    0.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    0.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    1.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    1.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    2.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826    0.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    1.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    1.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055    2.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -2.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826   -2.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174   -1.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -0.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -0.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -0.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631   -2.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369   -1.8558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 52  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5363523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgABAIAAQAAUAAEgAAIEAMAgEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,7E,11E)-4-isopropyl-1,7,11-trimethyl-cyclotetradeca-2,7,11-trien-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,7E,11E)-1,7,11-trimethyl-4-propan-2-yl-1-cyclotetradeca-2,7,11-trienol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,7<I>E</I>,11<I>E</I>)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol

> <PUBCHEM_IUPAC_NAME>
(2E,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,7E,11E)-1,7,11-trimethyl-4-propan-2-yl-cyclotetradeca-2,7,11-trien-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,7E,11E)-4-isopropyl-1,7,11-trimethyl-cyclotetradeca-2,7,11-trien-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+

> <PUBCHEM_IUPAC_INCHIKEY>
YAPXSYXFLHDPCK-MAUDFNNOSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
290.260965704

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O

> <PUBCHEM_MOLECULAR_WEIGHT>
290.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC(C=CC(CCC(=CCC1)C)C(C)C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C\CCC(/C=C/C(CC/C(=C/CC1)/C)C(C)C)(C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.260965704

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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  3
2  3  3

$$$$