68976113
  -OEChem-05112410092D

 60 63  0     0  0  0  0  0  0999 V2000
    5.1350    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.5991    6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    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
    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
    7.7331    2.7500    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
    7.7331    1.7500    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
    6.0010    1.7500    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
    8.5991    1.2500    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
    6.8671    1.2500    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    1.2500    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
    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
    9.4651    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    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
    5.1350   -2.7500    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
    9.4651    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    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
    5.1350   -4.7500    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
    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
    8.3437    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    3.3326    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
    8.5991    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.5600    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
    6.3301    1.5600    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
   10.0021    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -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
   10.0021    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8700    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
    5.6720   -4.4400    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
    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 12  2  0  0  0  0
  2 27  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  2  0  0  0  0
  5 17  1  0  0  0  0
  5 30  2  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 54  1  0  0  0  0
  7 31  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 19  2  3  0  0  0
 13 40  1  0  0  0  0
 14 23  2  0  0  0  0
 14 41  1  0  0  0  0
 15 24  2  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 29  1  0  0  0  0
 23 48  1  0  0  0  0
 24 30  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 55  1  0  0  0  0
 33 35  1  0  0  0  0
 33 56  1  0  0  0  0
 34 35  2  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68976113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHgAQAAAADAjBmgQ8wJPIEACoAjV3VACCgCA1AiAI2CE4dNgIYPLA1ZGUIQhglgDIyYcYiACOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-aminophenyl)-4-[3-[bis(3-pyridylmethyl)amino]-3-oxo-prop-1-enyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-aminophenyl)-4-[3-[bis(3-pyridinylmethyl)amino]-3-oxoprop-1-enyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-aminophenyl)-4-[3-[bis(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(2-aminophenyl)-4-[3-[bis(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-aminophenyl)-4-[3-[bis(3-pyridylmethyl)amino]-3-keto-prop-1-enyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H25N5O2/c29-25-7-1-2-8-26(25)32-28(35)24-12-9-21(10-13-24)11-14-27(34)33(19-22-5-3-15-30-17-22)20-23-6-4-16-31-18-23/h1-18H,19-20,29H2,(H,32,35)

> <PUBCHEM_IUPAC_INCHIKEY>
WPTOHRURYDWQDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
463.20082506

> <PUBCHEM_MOLECULAR_FORMULA>
C28H25N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
463.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C=CC(=O)N(CC3=CN=CC=C3)CC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C=CC(=O)N(CC3=CN=CC=C3)CC4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.20082506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  14  8
10  16  8
11  15  8
11  17  8
13  19  1
14  23  8
15  24  8
18  21  8
18  22  8
20  25  8
20  26  8
21  25  8
22  26  8
23  29  8
24  30  8
28  31  8
28  32  8
31  33  8
32  34  8
33  35  8
34  35  8
4  16  8
4  29  8
5  17  8
5  30  8

$$$$