2162873
  -OEChem-05042410192D

 38 38  0     0  0  0  0  0  0999 V2000
    5.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2162873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAihmAIywILABACIAiVSUAKCAAAhAgAIiABAZIgKICLAkZWHIAhglADYyAcQgIAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-butylphenyl)-2-ethoxy-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-butylphenyl)-2-ethoxyacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-butylphenyl)-2-ethoxyacetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-butylphenyl)-2-ethoxyacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-butylphenyl)-2-ethoxy-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-butylphenyl)-2-ethoxy-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21NO2/c1-3-5-6-12-7-9-13(10-8-12)15-14(16)11-17-4-2/h7-10H,3-6,11H2,1-2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
QSXDVGMEBSSGPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
235.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
235.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC=C(C=C1)NC(=O)COCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC=C(C=C1)NC(=O)COCC

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
235.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  12  8
10  13  8
6  8  8
6  9  8
8  12  8
9  13  8

$$$$