175220
 OpenBabel05082101102D

 33 32  0  0  0  0  0  0  0  0999 V2000
    6.0010    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  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  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  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 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175220

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASggAICAAAABgAIAIAQAAIAAAAAAAAAAABAAAAAEAIAAAQCQAAFAAAAAAGAwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-heptoxy-3-hydroxy-propan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-heptoxy-3-hydroxy-2-propanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-heptoxy-3-hydroxypropan-2-one

>  <PUBCHEM_IUPAC_NAME>
1-heptoxy-3-hydroxypropan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-heptoxy-3-oxidanyl-propan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-heptoxy-3-hydroxy-acetone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O3/c1-2-3-4-5-6-7-13-9-10(12)8-11/h11H,2-9H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RTVRNOZYRASYKB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
188.141244

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
188.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCOCC(=O)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCOCC(=O)CO

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.141244

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
