70391904
  -OEChem-05072423042D

 50 49  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
    2.2690   10.8600    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
    3.1350   10.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.8600    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
    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
    2.7365    9.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    9.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   11.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   11.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    9.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    9.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   11.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   10.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    9.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    9.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   10.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   11.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   11.3969    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
    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 19  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 26  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  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  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 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  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>
70391904

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
198

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjBmAQywILAAACIAiVSUACCAAAhAgAIiIAIZIgIICLAkZGEIAhglADIyAcQgIAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-ethylphenyl)acetamide;N-propan-2-yl-1-butanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-ethylphenyl)acetamide;<I>N</I>-propan-2-ylbutan-1-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-ethylphenyl)acetamide;N-propan-2-ylbutan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-ethylphenyl)ethanamide;N-propan-2-ylbutan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyl(isopropyl)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;1-4-5-6-8-7(2)3/h4-7H,3H2,1-2H3,(H,11,12);7-8H,4-6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YDRGUSDXIAUHEF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
278.235813585

> <PUBCHEM_MOLECULAR_FORMULA>
C17H30N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(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

$$$$