56642868
  -OEChem-05062422552D

 55 57  0     1  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    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
   10.6603    3.2500    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    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    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
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 43  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 29  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 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>
56642868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgBYAAABrCzhmAYyxoLiBACoAjVzUACSCAAhIgQaiIGvbLgOZqLEsbuXOCjk2BHY6heQwCAOAAAAEAAIEAAAAAAgABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methyleneamino]-2-(2-methoxyanilino)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-methoxyanilino)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-methoxyanilino)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-methoxyanilino)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[(2-methoxyphenyl)amino]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-[2-(3-bromobenzyl)oxybenzylidene]amino]-2-(o-anisidino)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24BrN3O3/c1-17(27-21-11-4-6-13-23(21)30-2)24(29)28-26-15-19-9-3-5-12-22(19)31-16-18-8-7-10-20(25)14-18/h3-15,17,27H,16H2,1-2H3,(H,28,29)/b26-15+

> <PUBCHEM_IUPAC_INCHIKEY>
BPRUALHCBVHCOB-CVKSISIWSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
481.10010

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24BrN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
482.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NN=CC1=CC=CC=C1OCC2=CC(=CC=C2)Br)NC3=CC=CC=C3OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)N/N=C/C1=CC=CC=C1OCC2=CC(=CC=C2)Br)NC3=CC=CC=C3OC

> <PUBCHEM_CACTVS_TPSA>
72

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.10010

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  14  8
13  18  8
14  20  8
15  16  8
15  22  8
16  23  8
18  20  8
19  24  8
19  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  27  8
28  30  8
29  30  8
8  10  3
9  12  8
9  13  8

$$$$