5593
  -OEChem-04252422442D

 41 42  0     1  0  0  0  0  0999 V2000
    5.1350   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 39  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 20  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAACAAADQDhmgY+gJMIEgCoAjF3VACCgCAxAiAI2CE4ZJgIMHbAlZGEYAhm5gHIyAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-3-hydroxy-2-phenyl-N-(4-pyridylmethyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-3-hydroxy-2-phenyl-<I>N</I>-(pyridin-4-ylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-3-oxidanyl-2-phenyl-N-(pyridin-4-ylmethyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethyl-3-hydroxy-2-phenyl-N-(4-pyridylmethyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BGDKAVGWHJFAGW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
284.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
284.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
53.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  15  8
11  16  8
12  17  8
13  18  8
15  20  8
16  21  8
17  19  8
18  19  8
4  20  8
4  21  8
5  10  3
8  12  8
8  13  8

$$$$