2998
 OpenBabel05082101102D

 48 48  0  0  0  0  0  0  0  0999 V2000
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 45  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2998

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
283

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAYyBoLABgCIAiFSEACCCAAgIAAIiIEOjIgNJjKGsRuEcCtk1hGLuAe42JKOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-hydroxy-3-methoxy-phenyl)methyl]nonanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide

>  <PUBCHEM_IUPAC_NAME>
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3-methoxy-4-oxidanyl-phenyl)methyl]nonanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-vanillylpelargonamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)

>  <PUBCHEM_IUPAC_INCHIKEY>
RGOVYLWUIBMPGK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
293.199094

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H27NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
293.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC

>  <PUBCHEM_CACTVS_TPSA>
58.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.199094

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$
