163251
 OpenBabel05082101102D

 51 51  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    5.8361    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    7.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    6.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    7.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    6.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    7.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    5.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    7.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    6.1408    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    5.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    6.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    8.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    5.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    8.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416    8.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597    8.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    7.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    5.8308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 41  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  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 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 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 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
163251

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
252

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADUzhngY+wPLJkgCoAzx3xACCgCAxAiAI2aE4ZJgIIPLAkZGEYAhkkADIyAeYyPCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-3,7-dimethyl-octanal;3-methyl-1H-indole

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2.C9H9N/c1-9(6-8-11)5-4-7-10(2,3)12;1-7-6-10-9-5-3-2-4-8(7)9/h8-9,12H,4-7H2,1-3H3;2-6,10H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JRYGGBWWIHPCIW-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
303.219829

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H29NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
303.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CNC2=CC=CC=C12.CC(CCCC(C)(C)O)CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CNC2=CC=CC=C12.CC(CCCC(C)(C)O)CC=O

>  <PUBCHEM_CACTVS_TPSA>
53.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.219829

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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  16  8
14  18  8
15  19  8
16  17  8
18  21  8
19  22  8
21  22  8
3  15  8
3  17  8
7  10  3

$$$$
