68979951
  -OEChem-04262410202D

 55 58  0     1  0  0  0  0  0999 V2000
    5.1350    3.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342    5.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716    4.0891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9497    4.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    3.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806    2.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    4.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364    5.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    4.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    6.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422    6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    3.8669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161    4.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7582    4.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    2.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513    3.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    2.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2822    2.3234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260    5.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485    3.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221    7.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    6.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 25  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  2  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 49  1  0  0  0  0
  6 27  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  3  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  2  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68979951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADCjBmgQ8wJPIEACoAjV3VACCgCA1AiAI2CE4dNgIYPLA1ZGUIQhglgDIyYcYiICOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N4O2/c26-21-6-1-2-7-22(21)28-25(31)19-12-9-18(10-13-19)11-14-24(30)29-16-4-8-23(29)20-5-3-15-27-17-20/h1-3,5-7,9-15,17,23H,4,8,16,26H2,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
VCGRQEFQJFRJFV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
412.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C(=O)C=CC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(N(C1)C(=O)C=CC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
88.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  13  8
11  14  8
13  16  8
15  18  1
16  17  8
19  20  8
19  21  8
20  23  8
21  24  8
22  23  8
22  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
4  14  8
4  17  8
7  11  3

$$$$