46497999
  -OEChem-05132414132D

 42 44  0     0  0  0  0  0  0999 V2000
    2.0000   -0.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    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
    8.9282   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -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
    7.1962   -3.5000    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
    4.5981   -1.0000    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
    8.0622   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    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
    3.7320   -0.5000    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
    2.8660   -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
   10.6603    2.5000    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
   10.6603    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
    5.0656   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    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
   10.3312    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5 22  2  0  0  0  0
  6 24  1  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46497999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgBYAAABrAThmgY8hpJqFACoAjF3VACSiCA1IiQa2CE+bPgMJvbEtZuGOWjm6BHI65eYyCCOAgAAAAAIAAAEAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-bromophenyl)methoxy]-N-[(E)-3-pyridylmethyleneamino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-bromophenyl)methoxy]-N-[(E)-3-pyridinylmethylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-bromophenyl)methoxy]-<I>N</I>-[(<I>E</I>)-pyridin-3-ylmethylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME>
2-[(4-bromophenyl)methoxy]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-bromophenyl)methoxy]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-bromobenzyl)oxy-N-[(E)-3-pyridylmethyleneamino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16BrN3O2/c21-17-9-7-15(8-10-17)14-26-19-6-2-1-5-18(19)20(25)24-23-13-16-4-3-11-22-12-16/h1-13H,14H2,(H,24,25)/b23-13+

> <PUBCHEM_IUPAC_INCHIKEY>
MSHJYRUJEHKQPG-YDZHTSKRSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
409.04259

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
410.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NN=CC2=CN=CC=C2)OCC3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)N/N=C/C2=CN=CC=C2)OCC3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.04259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  12  8
11  15  8
12  16  8
13  18  8
14  19  8
15  16  8
18  20  8
19  20  8
21  23  8
21  24  8
23  25  8
25  26  8
6  24  8
6  26  8
8  10  8
8  11  8
9  13  8
9  14  8

$$$$