61510392
  -OEChem-05102418412D

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    6.8671   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 47  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61510392

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADByhmAIywILAAgCIAiVSUACCAAAhAgAIiAEAbIgINjLAkZGEcAhm1AHI2AeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1-hydroxyethyl)phenyl]nonanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1-hydroxyethyl)phenyl]nonanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1-hydroxyethyl)phenyl]nonanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1-hydroxyethyl)phenyl]nonanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1-hydroxyethyl)phenyl]nonanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1-hydroxyethyl)phenyl]pelargonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H27NO2/c1-3-4-5-6-7-8-13-17(20)18-16-12-10-9-11-15(16)14(2)19/h9-12,14,19H,3-8,13H2,1-2H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
QVRAAWGAGXGUEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
277.204179104

> <PUBCHEM_MOLECULAR_FORMULA>
C17H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
277.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(=O)NC1=CC=CC=C1C(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(=O)NC1=CC=CC=C1C(C)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.204179104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
13  14  8
13  16  8
14  17  8
16  19  8
17  20  8
19  20  8
15  2  3

$$$$