70391760
  -OEChem-05132417292D

 50 49  0     0  0  0  0  0  0999 V2000
    4.7440    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   11.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    9.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   10.1799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    9.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   11.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   11.5459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   10.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    8.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    9.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    9.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    9.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   11.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   11.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    9.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    9.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771   10.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70391760

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
208

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADIjBmAQywILAAACIAiVSUACCAAAhAgAIiIAIZIgIICLAkZGEIAhglADIyAcQgIAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-ethylphenyl)acetamide;2-methyl-N-propyl-propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-ethylphenyl)acetamide;2-methyl-N-propyl-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-ethylphenyl)acetamide;2-methyl-<I>N</I>-propylpropan-2-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-ethylphenyl)acetamide;2-methyl-N-propylpropan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-ethylphenyl)ethanamide;2-methyl-N-propyl-propan-2-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO.C7H17N/c1-3-9-5-4-6-10(7-9)11-8(2)12;1-5-6-8-7(2,3)4/h4-7H,3H2,1-2H3,(H,11,12);8H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BUPABUDCWSXWJH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
278.235813585

> <PUBCHEM_MOLECULAR_FORMULA>
C17H30N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

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

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

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.235813585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  13  8
11  15  8
13  14  8
14  16  8
15  18  8
16  18  8

$$$$