9556721
  -OEChem-04252400322D

 42 44  0     0  0  0  0  0  0999 V2000
    8.9282   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    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
   11.5263   -1.0000    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
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    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
   11.5263    2.0000    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
   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  2  0  0  0  0
  5 24  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9556721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAYAAAADAThmgY8hpJqFACoAjF3VAKSiCAxIiAa2CB+bJgOJuLEsZ+HOCjk2BHI6AeQwOAOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-phenylphenoxy)-N-[(E)-4-pyridylmethyleneamino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-phenylphenoxy)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-phenylphenoxy)-<I>N</I>-[(<I>E</I>)-pyridin-4-ylmethylideneamino]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(2-phenylphenoxy)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-phenylphenoxy)-N-[(E)-pyridin-4-ylmethylideneamino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-phenylphenoxy)-N-[(E)-4-pyridylmethyleneamino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O2/c24-20(23-22-14-16-10-12-21-13-11-16)15-25-19-9-5-4-8-18(19)17-6-2-1-3-7-17/h1-14H,15H2,(H,23,24)/b22-14+

> <PUBCHEM_IUPAC_INCHIKEY>
PZIRXASKSPFFPZ-HYARGMPZSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
331.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2OCC(=O)NN=CC3=CC=NC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2OCC(=O)N/N=C/C3=CC=NC=C3

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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
11  15  8
12  16  8
13  14  8
15  18  8
16  18  8
20  22  8
20  23  8
22  24  8
23  25  8
5  24  8
5  25  8
6  8  8
6  9  8
7  11  8
7  12  8
8  10  8
9  13  8

$$$$