57495095
 OpenBabel05082101102D

 37 37  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.0000    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
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    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
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    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
    2.8660    0.5000    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
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57495095

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
223

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADQiBmAQywIMAAACIAiVSUACCAAAhAgAIiAEIZIgIIDLAkZGEIAhghgDIyAcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-N-methyl-N-(m-tolyl)butanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-N-methyl-N-(3-methylphenyl)butanamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-<I>N</I>-methyl-<I>N</I>-(3-methylphenyl)butanamide

>  <PUBCHEM_IUPAC_NAME>
2-ethyl-N-methyl-N-(3-methylphenyl)butanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-N-methyl-N-(3-methylphenyl)butanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-N-methyl-N-(m-tolyl)butyramide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21NO/c1-5-12(6-2)14(16)15(4)13-9-7-8-11(3)10-13/h7-10,12H,5-6H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XATDMWWMSDQXFD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
219.162314

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H21NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
219.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)C(=O)N(C)C1=CC=CC(=C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)C(=O)N(C)C1=CC=CC(=C1)C

>  <PUBCHEM_CACTVS_TPSA>
20.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.162314

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
11  13  8
12  14  8
13  15  8
14  15  8
9  11  8
9  12  8

$$$$
