11527
  DSViewer          3D                             0

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.2458    1.4476   -0.5825 O   0  0  0  0  0  0  0  0  0  1
    3.6618    1.4113   -0.4704 C   0  0  0  0  0  0  0  0  0  2
    4.8725    0.7466    0.2111 C   0  0  0  0  0  0  0  0  0  3
    2.3559    0.7842    0.0568 C   0  0  3  0  0  0  0  0  0  4
    6.1692    1.3809   -0.3197 C   0  0  0  0  0  0  0  0  0  5
    2.3652   -0.7411   -0.2602 C   0  0  0  0  0  0  0  0  0  6
    7.3790    0.7175    0.3613 C   0  0  0  0  0  0  0  0  0  7
    1.1008   -1.4461    0.2786 C   0  0  0  0  0  0  0  0  0  8
    8.6774    1.3526   -0.1687 C   0  0  0  0  0  0  0  0  0  9
    3.6645    2.4790   -0.2511 H   0  0  0  0  0  0  0  0  0 10
    3.7259    1.2610   -1.5481 H   0  0  0  0  0  0  0  0  0 11
    4.8098    0.8953    1.2891 H   0  0  0  0  0  0  0  0  0 12
    4.8731   -0.3208   -0.0095 H   0  0  0  0  0  0  0  0  0 13
    2.2974    0.9337    1.1442 H   0  0  0  0  0  0  0  0  0 14
    6.2319    1.2318   -1.3976 H   0  0  0  0  0  0  0  0  0 15
    6.1683    2.4484   -0.0994 H   0  0  0  0  0  0  0  0  0 16
    2.4113   -0.8766   -1.3408 H   0  0  0  0  0  0  0  0  0 17
    3.2440   -1.1919    0.2008 H   0  0  0  0  0  0  0  0  0 18
    7.3157    0.8658    1.4393 H   0  0  0  0  0  0  0  0  0 19
    7.3802   -0.3499    0.1403 H   0  0  0  0  0  0  0  0  0 20
    1.1455   -2.5080    0.0372 H   0  0  0  0  0  0  0  0  0 21
    0.2154   -1.0066   -0.1810 H   0  0  0  0  0  0  0  0  0 22
    1.0479   -1.3218    1.3602 H   0  0  0  0  0  0  0  0  0 23
    9.5350    0.8833    0.3131 H   0  0  0  0  0  0  0  0  0 24
    8.6766    2.4201    0.0518 H   0  0  0  0  0  0  0  0  0 25
    8.7411    1.2047   -1.2468 H   0  0  0  0  0  0  0  0  0 26
    0.3865    1.0984   -0.2479 H   0  0  0  0  0  0  0  0  0 27
  1  4  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  8  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7  9  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
52.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octan-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-octanol

> <PUBCHEM_IUPAC_NAME>
octan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octan-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NMRPBPVERJPACX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
130.136

> <PUBCHEM_MOLECULAR_FORMULA>
C8H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
130.228

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(CC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(CC)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
4  1  3

$$$$
