28713740
  -OEChem-04262408252D

 36 37  0     0  0  0  0  0  0999 V2000
    6.3301    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  2  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
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28713740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
283

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAjBngQ8wJLIEACoAzV3VACCgCAxAiAI2KE4ZJgIYPLAkZGUIAhglgDIyAcYiYCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-aminophenyl)-N-(2-pyridylmethyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-aminophenyl)-N-(2-pyridinylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-aminophenyl)-<I>N</I>-(pyridin-2-ylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(2-aminophenyl)-N-(pyridin-2-ylmethyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-aminophenyl)-N-(pyridin-2-ylmethyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-aminophenyl)-N-(2-pyridylmethyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17N3O/c16-14-7-2-1-5-12(14)8-9-15(19)18-11-13-6-3-4-10-17-13/h1-7,10H,8-9,11,16H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
HCJQRINKTWTACR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
255.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
255.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CCC(=O)NCC2=CC=CC=N2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CCC(=O)NCC2=CC=CC=N2)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>
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  13  8
12  15  8
13  15  8
14  16  8
16  17  8
17  19  8
18  19  8
4  14  8
4  18  8
7  10  8
7  9  8
9  12  8

$$$$