69060444
  -OEChem-04192421592D

 48 50  0     0  0  0  0  0  0999 V2000
    4.2690   -6.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    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
    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   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  2  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 25 28  2  0  0  0  0
 25 41  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69060444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHwAQAAAADAjBmgw8wJLIEACoAjV3VACCgCA1AiAI2KE4dNgIYPLAlZGUIQhglgDIyYcciACOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-amino-4-fluoro-phenyl)-4-[[2-(3-pyridyl)prop-2-enoylamino]methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-amino-4-fluorophenyl)-4-[[[1-oxo-2-(3-pyridinyl)prop-2-enyl]amino]methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-azanyl-4-fluoranyl-phenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-amino-4-fluoro-phenyl)-4-[[[2-(3-pyridyl)acryloyl]amino]methyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19FN4O2/c1-14(17-3-2-10-25-13-17)21(28)26-12-15-4-6-16(7-5-15)22(29)27-20-9-8-18(23)11-19(20)24/h2-11,13H,1,12,24H2,(H,26,28)(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRCZTRLCLKRERQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
390.14920402

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C(C1=CN=CC=C1)C(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C(C1=CN=CC=C1)C(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N

> <PUBCHEM_CACTVS_TPSA>
97.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.14920402

> <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>
0

> <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  13  8
12  14  8
16  17  8
16  19  8
17  21  8
19  23  8
21  24  8
22  25  8
22  26  8
23  24  8
25  28  8
28  29  8
7  26  8
7  29  8
8  11  8
8  12  8

$$$$