21918450
 OpenBabel05082101102D

 31 30  0  0  1  0  0  0  0  0999 V2000
    2.0000    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21918450

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
88.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethyloctanal

>  <PUBCHEM_IUPAC_CAS_NAME>
4-ethyloctanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethyloctanal

>  <PUBCHEM_IUPAC_NAME>
4-ethyloctanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethyloctanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethylcaprylaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O/c1-3-5-7-10(4-2)8-6-9-11/h9-10H,3-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OWCKBMRUMZFWED-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
156.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)CCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)CCC=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2  5  3

$$$$
