21910464
  -OEChem-04292400382D

 39 39  0     1  0  0  0  0  0999 V2000
    2.5352    0.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -0.4380    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6485   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425    0.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -1.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133   -2.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795    0.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    0.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129   -1.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2378    0.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007    1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2347    1.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623    1.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963    1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001   -0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    0.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -1.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -1.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    0.5107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    1.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    1.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21910464

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAMAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-ethyl-4-(2,2,3-trimethyl-1-cyclopent-3-enyl)-2-buten-1-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol

> <PUBCHEM_IUPAC_NAME>
(Z)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-ethyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3/b12-7-

> <PUBCHEM_IUPAC_INCHIKEY>
KHQDWCKZXLWDNM-GHXNOFRVSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
208.182715385

> <PUBCHEM_MOLECULAR_FORMULA>
C14H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
208.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=CCC1CC=C(C1(C)C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C(=C/CC1CC=C(C1(C)C)C)/CO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.182715385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  6  3

$$$$
