45917225
  -OEChem-04242409022D

 55 57  0     0  0  0  0  0  0999 V2000
    7.1962   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 27  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 38  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45917225

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQAAAADAzhmAYyxoLABACIAiVSUACCCAAlIgAIiIEPbMgOJjLEtZuHOSjk1hHY6YfYyACOQQAAAAAAEACCAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(4-ethoxyphenoxy)phenyl]-4-[(prop-2-enoylamino)methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-ethoxyphenoxy)phenyl]-4-[(1-oxoprop-2-enylamino)methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-ethoxyphenoxy)phenyl]-4-[(prop-2-enoylamino)methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-ethoxyphenoxy)phenyl]-4-[(prop-2-enoylamino)methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4-ethoxyphenoxy)phenyl]-4-[(prop-2-enoylamino)methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(acrylamidomethyl)-N-[2-(4-ethoxyphenoxy)phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N2O4/c1-3-24(28)26-17-18-9-11-19(12-10-18)25(29)27-22-7-5-6-8-23(22)31-21-15-13-20(14-16-21)30-4-2/h3,5-16H,1,4,17H2,2H3,(H,26,28)(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
DKOWGKKELPCHEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
416.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)CNC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)CNC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  15  8
10  17  8
11  13  8
12  14  8
15  18  8
17  20  8
18  21  8
19  22  8
19  23  8
20  21  8
22  25  8
23  26  8
24  25  8
24  26  8
7  11  8
7  12  8
8  13  8
8  14  8

$$$$
