163259
 OpenBabel05082101102D

 47 46  0  0  1  0  0  0  0  0999 V2000
    2.2690    7.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5991    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    7.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    7.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    5.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    6.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    6.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    6.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    4.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    5.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    6.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    7.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    7.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    7.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    7.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    6.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    4.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    3.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  3  0  0  0  0
 19 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
163259

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
299

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADwSggAICAAAAAgDIGqBSAAAAAAAgAAAACAEAAAgAEBIAAQAAAAAAgAAIAAMIiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
prop-2-yn-1-ol;1-(2,6,6-trimethylcyclohex-2-en-1-yl)pentan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-propyn-1-ol;1-(2,6,6-trimethyl-1-cyclohex-2-enyl)-3-pentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-yn-1-ol;1-(2,6,6-trimethylcyclohex-2-en-1-yl)pentan-3-one

>  <PUBCHEM_IUPAC_NAME>
prop-2-yn-1-ol;1-(2,6,6-trimethylcyclohex-2-en-1-yl)pentan-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-yn-1-ol;1-(2,6,6-trimethylcyclohex-2-en-1-yl)pentan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
prop-2-yn-1-ol;1-(2,6,6-trimethylcyclohex-2-en-1-yl)pentan-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O.C3H4O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4;1-2-3-4/h7,13H,5-6,8-10H2,1-4H3;1,4H,3H2

>  <PUBCHEM_IUPAC_INCHIKEY>
BKHCAESJENSNLE-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
264.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
264.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)CCC1C(=CCCC1(C)C)C.C#CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)CCC1C(=CCCC1(C)C)C.C#CCO

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
4  6  3

$$$$
