11520
  -OEChem-11232504012D

 24 23  0     1  0  0  0  0  0999 V2000
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11520

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
43.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
heptan-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-heptanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
heptan-3-ol

> <PUBCHEM_IUPAC_NAME>
heptan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptan-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RZKSECIXORKHQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
116.120115130

> <PUBCHEM_MOLECULAR_FORMULA>
C7H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
116.20

> <PUBCHEM_SMILES>
CCCCC(CC)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCC(CC)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.120115130

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$
