68621154
  -OEChem-04262414342D

 57 59  0     0  0  0  0  0  0999 V2000
   11.5263   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    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
   13.2583   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0950    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
   12.3923   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4534    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
  4 14  2  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 29  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68621154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAzBngQ8wJLIEACoA7V3VACCgCA3AiAI2CG4dNgIYPLAlbGUIQhglADIyYcYiMCOgAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-aminophenyl)-8-oxo-8-(5-phenyl-2-pyridyl)octanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-aminophenyl)-8-oxo-8-(5-phenyl-2-pyridinyl)octanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-aminophenyl)-8-oxo-8-(5-phenylpyridin-2-yl)octanamide

> <PUBCHEM_IUPAC_NAME>
N-(2-aminophenyl)-8-oxo-8-(5-phenylpyridin-2-yl)octanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-aminophenyl)-8-oxidanylidene-8-(5-phenylpyridin-2-yl)octanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-aminophenyl)-8-keto-8-(5-phenyl-2-pyridyl)caprylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27N3O2/c26-21-12-8-9-13-22(21)28-25(30)15-7-2-1-6-14-24(29)23-17-16-20(18-27-23)19-10-4-3-5-11-19/h3-5,8-13,16-18H,1-2,6-7,14-15,26H2,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
YFLCTXKOEZEYEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
401.21032711

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CN=C(C=C2)C(=O)CCCCCCC(=O)NC3=CC=CC=C3N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CN=C(C=C2)C(=O)CCCCCCC(=O)NC3=CC=CC=C3N

> <PUBCHEM_CACTVS_TPSA>
85.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.21032711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  16  8
15  20  8
15  22  8
16  18  8
17  18  8
17  19  8
20  23  8
21  25  8
21  26  8
22  24  8
23  27  8
24  27  8
25  28  8
26  29  8
28  30  8
29  30  8
4  14  8
4  19  8

$$$$