70232463
  -OEChem-05132421432D

 57 59  0     0  0  0  0  0  0999 V2000
    6.8671    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 43  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 44  1  0  0  0  0
  5 17  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 15  2  0  0  0  0
 11 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 27  1  0  0  0  0
 22 29  2  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70232463

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBmgQ8wJLIEACoAjV3VACCgCAxEiAI2CE4dNgIYPLAkZGUIAhglADIyYcYiMAOiAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-(2-amino-5-phenyl-phenyl)-N'-(3-pyridyl)oct-2-enediamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-(2-amino-5-phenylphenyl)-N'-(3-pyridinyl)-2-octenediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-(2-amino-5-phenylphenyl)-<I>N</I>&apos;-pyridin-3-yloct-2-enediamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-(2-amino-5-phenylphenyl)-N'-pyridin-3-yloct-2-enediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-(2-azanyl-5-phenyl-phenyl)-N'-pyridin-3-yl-oct-2-enediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-(2-amino-5-phenyl-phenyl)-N'-(3-pyridyl)oct-2-enediamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N4O2/c26-22-15-14-20(19-9-4-3-5-10-19)17-23(22)29-25(31)13-7-2-1-6-12-24(30)28-21-11-8-16-27-18-21/h3-5,7-11,13-18H,1-2,6,12,26H2,(H,28,30)(H,29,31)/b13-7+

> <PUBCHEM_IUPAC_INCHIKEY>
XQOIPVIWLOFGHX-NTUHNPAUSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
414.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=C(C=C2)N)NC(=O)C=CCCCCC(=O)NC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=C(C=C2)N)NC(=O)/C=C/CCCCC(=O)NC3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
97.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
13  16  8
13  17  8
14  16  8
14  19  8
17  21  8
18  23  8
18  24  8
19  21  8
22  27  8
22  29  8
23  25  8
24  26  8
25  28  8
26  28  8
27  30  8
30  31  8
6  29  8
6  31  8

$$$$