70154645
  -OEChem-05072412082D

 60 63  0     0  0  0  0  0  0999 V2000
    7.1962    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 N   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
    6.3301    3.5000    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    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    0.5000    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
    7.1962    4.0000    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   -1.0000    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
    6.3301   -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
    8.0622    3.5000    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
    7.1962    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
    4.5981   -3.5000    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
    2.8660    5.5000    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
    2.0000    4.0000    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
    2.0000    5.0000    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
    2.8660   -3.5000    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
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    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
    4.0611   -0.8100    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
    8.0622    2.8800    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
    6.6592    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
    4.0611   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.3923    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
    2.8660    6.1200    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
    1.4631    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
    1.4631    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
    1.4631   -3.6900    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   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  5 48  1  0  0  0  0
  6 31  1  0  0  0  0
  6 34  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  2  0  0  0  0
 13 41  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 21  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 25  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 21 45  1  0  0  0  0
 22 27  2  0  0  0  0
 22 46  1  0  0  0  0
 23 28  2  0  0  0  0
 23 47  1  0  0  0  0
 24 31  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 30  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 35  2  0  0  0  0
 33 58  1  0  0  0  0
 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70154645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHgAQAAAADAjBngQ8wJPIEACoAzV3VACCgCA1AiAI2KE4ZNgIYPLAlZGUIQhghiDIyYcYiYCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[bis(2-phenylacetyl)amino]-N-(2-pyridylmethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[bis(1-oxo-2-phenylethyl)amino]-N-(2-pyridinylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[bis(2-phenylacetyl)amino]-<I>N</I>-(pyridin-2-ylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-[bis(2-phenylacetyl)amino]-N-(pyridin-2-ylmethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[bis(2-phenylethanoyl)amino]-N-(pyridin-2-ylmethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[bis(2-phenylacetyl)amino]-N-(2-pyridylmethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H25N3O3/c33-27(19-22-9-3-1-4-10-22)32(28(34)20-23-11-5-2-6-12-23)26-16-14-24(15-17-26)29(35)31-21-25-13-7-8-18-30-25/h1-18H,19-21H2,(H,31,35)

> <PUBCHEM_IUPAC_INCHIKEY>
XUADAYAUQVASOU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
463.18959167

> <PUBCHEM_MOLECULAR_FORMULA>
C29H25N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
463.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(=O)N(C2=CC=C(C=C2)C(=O)NCC3=CC=CC=N3)C(=O)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(=O)N(C2=CC=C(C=C2)C(=O)NCC3=CC=CC=N3)C(=O)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
79.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.18959167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12  17  8
13  18  8
14  20  8
14  22  8
15  21  8
15  23  8
16  17  8
16  18  8
20  25  8
21  26  8
22  27  8
23  28  8
25  29  8
26  30  8
27  29  8
28  30  8
31  32  8
32  33  8
33  35  8
34  35  8
6  31  8
6  34  8
7  12  8
7  13  8

$$$$