62842
 OpenBabel05082101102D

 27 26  0  0  1  0  0  0  0  0999 V2000
    3.7690    0.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0465    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.9285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    1.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -0.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    0.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -1.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -1.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  3  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62842

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
190

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgDAGiBCAAgAAAAgAAAACAAAAAgAAAIAAQAAQAAEgAAIAAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dimethyloct-6-en-1-yn-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3,7-dimethyl-3-oct-6-en-1-ynol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethyloct-6-en-1-yn-3-ol

>  <PUBCHEM_IUPAC_NAME>
3,7-dimethyloct-6-en-1-yn-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethyloct-6-en-1-yn-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dimethyloct-6-en-1-yn-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YWTIDNZYLFTNQQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C#C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(C)(C#C)O)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  1  3

$$$$
