364955
  -OEChem-05231319332D

 50 50  0     1  0  0  0  0  0999 V2000
    4.5981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
364955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADQyBmAAywILAAACIAqVSUACCAAAhAgAIiAGAZIgIIDLIkbGEIAhglADIyAcdiMCOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,4-dimethylphenyl)-3-(2-methylpropanoyl)-2-oxo-heptanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,4-dimethylphenyl)-3-(2-methyl-1-oxopropyl)-2-oxoheptanamide

> <PUBCHEM_IUPAC_NAME>
N-(2,4-dimethylphenyl)-3-(2-methylpropanoyl)-2-oxoheptanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,4-dimethylphenyl)-3-(2-methylpropanoyl)-2-oxidanylidene-heptanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,4-dimethylphenyl)-3-isobutyryl-2-keto-enanthamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27NO3/c1-6-7-8-15(17(21)12(2)3)18(22)19(23)20-16-10-9-13(4)11-14(16)5/h9-12,15H,6-8H2,1-5H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
VWDXFLXWWZRUOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
317.199094

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
317.42258

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C(=O)C(C)C)C(=O)C(=O)NC1=C(C=C(C=C1)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C(=O)C(C)C)C(=O)C(=O)NC1=C(C=C(C=C1)C)C

> <PUBCHEM_CACTVS_TPSA>
63.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.199094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
49

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  18  8
17  19  8
18  21  8
19  20  8
20  21  8
5  6  3

$$$$