15984303
 OpenBabel05082101102D

 42 42  0  0  1  0  0  0  0  0999 V2000
    2.5896   -0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381    0.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -0.1973    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2381   -1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.0606    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9748   -1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    0.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -1.2773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029   -1.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6903    1.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243    1.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6519    1.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    1.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638   -1.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898   -0.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0879    0.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066    0.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.5459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -1.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -1.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845    1.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    1.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 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
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15984303

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
307

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgAEAIAAQAAQAAAwAAIAAMAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3,3-dimethyl-5-(2,2,3-trimethyl-1-cyclopent-3-enyl)-4-penten-2-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-ol

>  <PUBCHEM_IUPAC_NAME>
(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-11-7-8-13(15(11,5)6)9-10-14(3,4)12(2)16/h7,9-10,12-13,16H,8H2,1-6H3/b10-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
QZFSNJAQFWEXEA-MDZDMXLPSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(C1(C)C)C=CC(C)(C)C(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(C1(C)C)/C=C/C(C)(C)C(C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
13  1  3
3  9  3

$$$$
