55964000
  -OEChem-04252405242D

 62 65  0     1  0  0  0  0  0999 V2000
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    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    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    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
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    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
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    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
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    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
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    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
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.2500    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
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    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
   11.1972    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3 25  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 40  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  6 53  1  0  0  0  0
  7 32  1  0  0  0  0
  7 35  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 42  1  0  0  0  0
 13 19  2  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 44  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 29  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  2  0  0  0  0
 27 52  1  0  0  0  0
 28 32  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 34 36  2  0  0  0  0
 34 60  1  0  0  0  0
 35 36  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55964000

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHgAQAAAADCjBngQ8wJLIEACoAzV3VACCgCA1AiAI2KG4ZNgIYPLAlbGUIQhglgDIyYcciICOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2-benzamido-3-phenyl-propanoyl)amino]-N-(2-pyridylmethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2-benzamido-1-oxo-3-phenylpropyl)amino]-N-(2-pyridinylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2-benzamido-3-phenylpropanoyl)amino]-<I>N</I>-(pyridin-2-ylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
3-[(2-benzamido-3-phenylpropanoyl)amino]-N-(pyridin-2-ylmethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2-benzamido-3-phenyl-propanoyl)amino]-N-(pyridin-2-ylmethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2-benzamido-3-phenyl-propanoyl)amino]-N-(2-pyridylmethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H26N4O3/c34-27(31-20-25-15-7-8-17-30-25)23-14-9-16-24(19-23)32-29(36)26(18-21-10-3-1-4-11-21)33-28(35)22-12-5-2-6-13-22/h1-17,19,26H,18,20H2,(H,31,34)(H,32,36)(H,33,35)

> <PUBCHEM_IUPAC_INCHIKEY>
CANJKOSXQHUWCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
478.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C29H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
478.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)NC2=CC=CC(=C2)C(=O)NCC3=CC=CC=N3)NC(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(C(=O)NC2=CC=CC(=C2)C(=O)NCC3=CC=CC=N3)NC(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  12  8
10  13  8
12  18  8
13  19  8
14  16  8
14  21  8
16  20  8
17  26  8
17  27  8
18  22  8
19  22  8
20  23  8
21  24  8
23  24  8
26  29  8
27  30  8
29  31  8
30  31  8
32  33  8
33  34  8
34  36  8
35  36  8
7  32  8
7  35  8
8  9  3

$$$$