68977990
  -OEChem-05062423532D

 51 53  0     0  0  0  0  0  0999 V2000
    6.0010   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  2  0  0  0  0
  6 21  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 18  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  2  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 25  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  3  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68977990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBngQ8wJLIEACoAzV3VACCgCA1AiAI2KE4dNgIYPLA1ZGUIQhglgDIyYcYiACOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-aminophenyl)-4-[3-oxo-3-[2-(2-pyridyl)ethylamino]prop-1-enyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-aminophenyl)-4-[3-oxo-3-[2-(2-pyridinyl)ethylamino]prop-1-enyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-aminophenyl)-4-[3-oxo-3-(2-pyridin-2-ylethylamino)prop-1-enyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(2-aminophenyl)-4-[3-oxo-3-(2-pyridin-2-ylethylamino)prop-1-enyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-aminophenyl)-4-[3-oxidanylidene-3-(2-pyridin-2-ylethylamino)prop-1-enyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-aminophenyl)-4-[3-keto-3-[2-(2-pyridyl)ethylamino]prop-1-enyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N4O2/c24-20-6-1-2-7-21(20)27-23(29)18-11-8-17(9-12-18)10-13-22(28)26-16-14-19-5-3-4-15-25-19/h1-13,15H,14,16,24H2,(H,26,28)(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
JBLFXUOISIPUCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
386.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C=CC(=O)NCCC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C=CC(=O)NCCC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
97.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
10  14  8
11  15  8
11  16  8
12  21  8
12  23  8
13  15  8
14  16  8
18  25  8
20  22  1
21  24  8
23  26  8
24  27  8
25  29  8
26  27  8
28  29  8
5  28  8
5  9  8
9  18  8

$$$$