69977242
  -OEChem-04192415512D

 46 48  0     1  0  0  0  0  0999 V2000
    8.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 N   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
    7.1962   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    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
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    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
    4.5981   -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
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    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
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1200    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
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5 25  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  3  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69977242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgAQAAAADCjBmgQ8wJLIEACoAjV3VACCgCAxEiAI2KG4dJgIYPLAkZGUIAhglADIyAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-phenyl-<I>N</I>-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
2-amino-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N4O/c22-20(13-17-4-2-1-3-5-17)21(26)25-19-12-18(14-24-15-19)7-6-16-8-10-23-11-9-16/h1-12,14-15,20H,13,22H2,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
LCQILRAPFBHLAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
344.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
11  14  8
12  15  8
12  18  8
13  17  8
14  17  8
15  16  8
16  19  8
6  2  3
20  21  1
22  23  8
22  24  8
23  25  8
24  26  8
4  18  8
4  19  8
5  25  8
5  26  8
8  10  8
8  11  8

$$$$