55933496
  -OEChem-05102413292D

 54 56  0     0  0  0  0  0  0999 V2000
    8.9282    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 24  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 18  1  0  0  0  0
 12 36  1  0  0  0  0
 13 20  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55933496

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQAAAADAyhmAIyxoLABACIAiVSUACCCAAlIgAIiAEGfMgMZjLEtZuWOSjk1BHI6YeYyACOIAAAAAAAACBAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[(E)-1-oxo-3-(4-propoxyphenyl)prop-2-enyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[[(<I>E</I>)-3-(4-propoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[[(E)-3-(4-propoxyphenyl)acryloyl]amino]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N2O3/c1-2-18-30-21-15-12-19(13-16-21)14-17-24(28)26-22-10-6-7-11-23(22)27-25(29)20-8-4-3-5-9-20/h3-17H,2,18H2,1H3,(H,26,28)(H,27,29)/b17-14+

> <PUBCHEM_IUPAC_INCHIKEY>
XTXXJPWGUXFXOR-SAPNQHFASA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
400.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=CC=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  14  8
10  15  8
11  16  8
11  17  8
12  18  8
13  20  8
14  16  8
15  17  8
18  20  8
21  26  8
21  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  12  8
6  7  8
7  13  8

$$$$