70392917
  -OEChem-05062414122D

 47 46  0     0  0  0  0  0  0999 V2000
    5.1771    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   10.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   10.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   10.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    9.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    9.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   10.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   10.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  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 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70392917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAjBmAQywILAAACIAiVSUACCAAAhAgAIiIAIZIgIICLAkZGEIAhglADIyAcQgIAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethylbutan-1-amine;N-(3-ethylphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-1-butanamine;N-(3-ethylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethylbutan-1-amine;<I>N</I>-(3-ethylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-ethylbutan-1-amine;N-(3-ethylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethylbutan-1-amine;N-(3-ethylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyl(ethyl)amine;N-(3-ethylphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO.C6H15N/c1-3-9-5-4-6-10(7-9)11-8(2)12;1-3-5-6-7-4-2/h4-7H,3H2,1-2H3,(H,11,12);7H,3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WIQCVIJMMBDLGM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
264.220163521

> <PUBCHEM_MOLECULAR_FORMULA>
C16H28N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
264.41

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNCC.CCC1=CC(=CC=C1)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNCC.CCC1=CC(=CC=C1)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.220163521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
13  15  8
14  17  8
15  17  8
9  12  8
9  14  8

$$$$