68977665
  -OEChem-04252417152D

 49 51  0     0  0  0  0  0  0999 V2000
    6.0010   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 39  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  2  0  0  0  0
  5 19  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  2  3  0  0  0
 11 33  1  0  0  0  0
 12 34  1  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
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 23  2  0  0  0  0
 20 26  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68977665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBmgQ8wJLIEACoAjV3VACCgCA1AiAI2KE4dNgIYPLA1ZGUIQhglADIyYcYiACOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N4O/c23-20-7-1-2-8-21(20)26-22(27)19-11-9-17(10-12-19)5-3-13-24-15-18-6-4-14-25-16-18/h1-12,14,16,24H,13,15,23H2,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YMXBXDJXAOTFQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
358.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C=CCNCC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C=CCNCC3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  20  8
10  22  8
11  12  1
13  15  8
14  16  8
17  19  8
17  21  8
19  23  8
20  26  8
21  24  8
23  25  8
24  25  8
26  27  8
4  22  8
4  27  8
8  13  8
8  14  8
9  15  8
9  16  8

$$$$