70391748
  -OEChem-04252409422D

 50 49  0     0  0  0  0  0  0999 V2000
    5.6101    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.8600    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
    6.5991    9.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    8.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    8.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   10.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   10.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   10.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   10.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   10.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    8.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    8.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    8.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    9.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    9.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   10.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    9.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    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  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  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 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  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>
70391748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAjBmAQywILAAACIAiVSUACCAAAhAgAIiIAIZIgIICLAkZGEIAhglADIyAcQgIAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
XGOJEMBTRBCNIE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
278.235813585

> <PUBCHEM_MOLECULAR_FORMULA>
C17H30N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNCCC.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

$$$$