163281
 OpenBabel05082101102D

 48 48  0  0  1  0  0  0  0  0999 V2000
    0.5369    1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    5.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    6.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    7.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    7.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    6.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    6.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    7.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    2.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    3.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    0.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    1.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    5.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    8.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    5.0207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    8.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    6.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    5.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    7.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
163281

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
231

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADUzhngY+wPLJkgCoAzx3xACCgCAxAiAI2aE4ZJgIIPLAkZGEYAhkkADIyAeYyPCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-3,7-dimethyl-octanal;indole

>  <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-3,7-dimethyloctanal;1H-indole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-3,7-dimethyloctanal;1<I>H</I>-indole

>  <PUBCHEM_IUPAC_NAME>
7-hydroxy-3,7-dimethyloctanal;1H-indole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethyl-7-oxidanyl-octanal;1H-indole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-3,7-dimethyl-caprylaldehyde;indole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2.C8H7N/c1-9(6-8-11)5-4-7-10(2,3)12;1-2-4-8-7(3-1)5-6-9-8/h8-9,12H,4-7H2,1-3H3;1-6,9H

>  <PUBCHEM_IUPAC_INCHIKEY>
NSBPKSMZAAJTFE-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
289.204179

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H27NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
289.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O)CC=O.C1=CC=C2C(=C1)C=CN2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)(C)O)CC=O.C1=CC=C2C(=C1)C=CN2

>  <PUBCHEM_CACTVS_TPSA>
53.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.204179

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  17  8
15  16  8
15  18  8
16  19  8
17  20  8
18  21  8
20  21  8
3  14  8
3  19  8
7  10  3

$$$$
