106823
 OpenBabel05082101102D

 32 31  0  0  1  0  0  0  0  0999 V2000
    6.3301   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 32  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106823

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
121

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSggAICAAAAAgAIAIAQAAAAAAAAAAAAAAEAAAAAEBYAAAAAQAAEIAAAAAGIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(hydroxymethyl)nonan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(hydroxymethyl)-2-nonanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(hydroxymethyl)nonan-2-one

>  <PUBCHEM_IUPAC_NAME>
3-(hydroxymethyl)nonan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(hydroxymethyl)nonan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylolnonan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-3-4-5-6-7-10(8-11)9(2)12/h10-11H,3-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DIZUHEORFPDTIQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CO)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(CO)C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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  3  3

$$$$
