5933967
  -OEChem-05092413012D

 38 39  0     0  0  0  0  0  0999 V2000
    2.0000   -4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5933967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBUAAABrAjhmAYwwILQQACpAjVzUwCCAAAhAgQoiAEwbKoIJiLAkZGEMAhk1AHIyheQ0CEOCAAgAAAAAAAQAEAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-N-(4-bromophenyl)-3-[(4-nitrophenyl)methoxyimino]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-N-(4-bromophenyl)-3-[(4-nitrophenyl)methoxyimino]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-<I>N</I>-(4-bromophenyl)-3-[(4-nitrophenyl)methoxyimino]propanamide

> <PUBCHEM_IUPAC_NAME>
(3Z)-N-(4-bromophenyl)-3-[(4-nitrophenyl)methoxyimino]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-N-(4-bromophenyl)-3-[(4-nitrophenyl)methoxyimino]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-N-(4-bromophenyl)-3-(4-nitrobenzyl)oximino-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14BrN3O4/c17-13-3-5-14(6-4-13)19-16(21)9-10-18-24-11-12-1-7-15(8-2-12)20(22)23/h1-8,10H,9,11H2,(H,19,21)/b18-10-

> <PUBCHEM_IUPAC_INCHIKEY>
KWEBIGGBKUVPKA-ZDLGFXPLSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
391.01677

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14BrN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CON=CCC(=O)NC2=CC=C(C=C2)Br)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CO/N=C\CC(=O)NC2=CC=C(C=C2)Br)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.01677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  15  8
12  16  8
13  19  8
13  20  8
14  15  8
14  16  8
19  21  8
20  22  8
21  24  8
22  24  8
9  11  8
9  12  8

$$$$