1715134
 OpenBabel05082101102D

 32 31  0  0  1  0  0  0  0  0999 V2000
    2.5369   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  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  7  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  9  1  0  0  0  0
  6 19  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1715134

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
130

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADUSggAICAAAAAgAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-7-hydroxy-3,7-dimethyl-octanal

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S)-7-hydroxy-3,7-dimethyloctanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-7-hydroxy-3,7-dimethyloctanal

>  <PUBCHEM_IUPAC_NAME>
(3S)-7-hydroxy-3,7-dimethyloctanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3,7-dimethyl-7-oxidanyl-octanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-7-hydroxy-3,7-dimethyl-caprylaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3/t9-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WPFVBOQKRVRMJB-VIFPVBQESA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O)CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCCC(C)(C)O)CC=O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
6  9  5

$$$$
