63327753
  -OEChem-05122403432D

 36 37  0     1  0  0  0  0  0999 V2000
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63327753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADCjBmgQ+wJLIEACoAjV3VACCgCAxEiAI2KE4dJgIYHrA0ZGUIAhglADIyAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-N-(4-methyl-3-pyridyl)-3-phenyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-N-(4-methyl-3-pyridinyl)-3-phenylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-<I>N</I>-(4-methylpyridin-3-yl)-3-phenylpropanamide

> <PUBCHEM_IUPAC_NAME>
3-amino-N-(4-methylpyridin-3-yl)-3-phenylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-N-(4-methylpyridin-3-yl)-3-phenyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-N-(4-methyl-3-pyridyl)-3-phenyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17N3O/c1-11-7-8-17-10-14(11)18-15(19)9-13(16)12-5-3-2-4-6-12/h2-8,10,13H,9,16H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
ROXMCXWUDOIIMT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
255.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
255.31

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

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

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  14  8
11  12  8
11  16  8
12  17  8
13  15  8
14  15  8
17  19  8
5  2  3
4  16  8
4  19  8
7  10  8
7  9  8
9  13  8

$$$$