70461168
  -OEChem-05072418112D

 51 53  0     1  0  0  0  0  0999 V2000
    6.3301   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 28  2  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  2  0  0  0  0
  5 28  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  2  0  0  0  0
 15 39  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  2  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70461168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADQjBngQ8wJLIEACoAzV3VACCgCA1AiAI2CE4ZNgIIPrA1ZGEIQhglADIyYcciMCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[5-phenyl-2-(2-pyridyl)pentanoyl]amino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[1-oxo-5-phenyl-2-(2-pyridinyl)pentyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(5-phenyl-2-pyridin-2-ylpentanoyl)amino]benzamide

> <PUBCHEM_IUPAC_NAME>
3-[(5-phenyl-2-pyridin-2-ylpentanoyl)amino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(5-phenyl-2-pyridin-2-yl-pentanoyl)amino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[5-phenyl-2-(2-pyridyl)pentanoyl]amino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O2/c24-22(27)18-11-7-12-19(16-18)26-23(28)20(21-14-4-5-15-25-21)13-6-10-17-8-2-1-3-9-17/h1-5,7-9,11-12,14-16,20H,6,10,13H2,(H2,24,27)(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
QXXXOSHOLGNEHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
373.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCCC(C2=CC=CC=N2)C(=O)NC3=CC=CC(=C3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCCC(C2=CC=CC=N2)C(=O)NC3=CC=CC(=C3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
85.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
12  14  8
12  15  8
13  17  8
14  19  8
15  20  8
16  22  8
16  23  8
17  21  8
18  21  8
19  24  8
20  24  8
22  25  8
23  26  8
25  27  8
26  27  8
4  10  8
4  18  8
7  6  3

$$$$