70456
 OpenBabel05082101102D

 39 38  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  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 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70456

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
141

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQCAAMAAAAIAAEQEAAAAAAAAAAAAAEIAAAAABIAgAAEAAAABgCAAAEYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-diethyloctanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N,N-diethyloctanamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-diethyloctanamide

>  <PUBCHEM_IUPAC_NAME>
N,N-diethyloctanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-diethyloctanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-diethylcaprylamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H25NO/c1-4-7-8-9-10-11-12(14)13(5-2)6-3/h4-11H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FHJRFIYKPIXQNQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
199.193614

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H25NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
199.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)N(CC)CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)N(CC)CC

>  <PUBCHEM_CACTVS_TPSA>
20.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.193614

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
