90956
  DSViewer          3D                             0

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.9851    1.0918   -0.1169 O   0  0  0  0  0  0  0  0  0  1
    4.3743    0.7504    0.0243 C   0  0  0  0  0  0  0  0  0  2
    5.9007   -0.0717    0.1759 C   0  0  0  0  0  0  0  0  0  3
    7.3642    0.8084   -0.1088 C   0  0  0  0  0  0  0  0  0  4
    2.8309    0.0597    0.4645 C   0  0  3  0  0  0  0  0  0  5
    8.8081   -0.0144    0.1018 C   0  0  0  0  0  0  0  0  0  6
    3.3699   -0.8839   -0.6127 C   0  0  0  0  0  0  0  0  0  7
   10.1616    0.8540   -0.0584 C   0  0  0  0  0  0  0  0  0  8
    1.6360   -0.8801    0.1260 C   0  0  0  0  0  0  0  0  0  9
    0.7039   -1.6110   -0.1412 C   0  0  0  0  0  0  0  0  0 10
    4.4699    1.6580    0.6203 H   0  0  0  0  0  0  0  0  0 11
    4.2872    1.0147   -1.0296 H   0  0  0  0  0  0  0  0  0 12
    5.9544   -0.4587    1.1934 H   0  0  0  0  0  0  0  0  0 13
    5.8863   -0.9028   -0.5292 H   0  0  0  0  0  0  0  0  0 14
    7.3373    1.1641   -1.1388 H   0  0  0  0  0  0  0  0  0 15
    7.3711    1.6609    0.5704 H   0  0  0  0  0  0  0  0  0 16
    8.8039   -0.4392    1.1056 H   0  0  0  0  0  0  0  0  0 17
    8.8414   -0.8185   -0.6334 H   0  0  0  0  0  0  0  0  0 18
    3.9982   -1.6443   -0.1491 H   0  0  0  0  0  0  0  0  0 19
    3.9593   -0.3156   -1.3323 H   0  0  0  0  0  0  0  0  0 20
    2.5367   -1.3648   -1.1252 H   0  0  0  0  0  0  0  0  0 21
   11.0273    0.2111    0.1005 H   0  0  0  0  0  0  0  0  0 22
   10.1671    1.6583    0.6773 H   0  0  0  0  0  0  0  0  0 23
   10.2046    1.2791   -1.0612 H   0  0  0  0  0  0  0  0  0 24
    2.2592    1.9918    0.1480 H   0  0  0  0  0  0  0  0  0 25
   -0.1328   -2.2671   -0.3811 H   0  0  0  0  0  0  0  0  0 26
  1  5  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 10  3  0  0  0
 10 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
131

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgBAGAAAAAgAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwEAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyloct-1-yn-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-1-octyn-3-ol

> <PUBCHEM_IUPAC_NAME>
3-methyloct-1-yn-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyloct-1-yn-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyloct-1-yn-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O/c1-4-6-7-8-9(3,10)5-2/h2,10H,4,6-8H2,1,3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZBDMJPAJZFSKPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
140.12

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
140.223

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C)(C#C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C)(C#C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
5  1  3

$$$$
