24792193
  -OEChem-05092404572D

 56 58  0     1  0  0  0  0  0999 V2000
    9.7942   -3.7853    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7147    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2147    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    2.6486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    2.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    2.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    2.6486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    4.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    3.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    3.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    4.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    5.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    4.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    4.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    5.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4 24  2  0  0  0  0
  5 25  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  7 50  1  0  0  0  0
  8 17  1  0  0  0  0
  9 24  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
24792193

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgBUAAABrCjBmAQwwIPQQACJAiVSUwCCAAAlAgQoiIEIdOoIYDrA1ZGUIQhgloDIy5cYiICOCgAAQAAAACAUAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-amino-1-[4-(azepan-1-yl)-3-nitro-phenyl]-3-oxo-propyl]-4-bromo-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-amino-1-[4-(1-azepanyl)-3-nitrophenyl]-3-oxopropyl]-4-bromobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-amino-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-oxopropyl]-4-bromobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-amino-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-oxopropyl]-4-bromobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-azanyl-1-[4-(azepan-1-yl)-3-nitro-phenyl]-3-oxidanylidene-propyl]-4-bromanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-amino-1-[4-(azepan-1-yl)-3-nitro-phenyl]-3-keto-propyl]-4-bromo-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25BrN4O4/c23-17-8-5-15(6-9-17)22(29)25-18(14-21(24)28)16-7-10-19(20(13-16)27(30)31)26-11-3-1-2-4-12-26/h5-10,13,18H,1-4,11-12,14H2,(H2,24,28)(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
FRKFWQBZGVXPIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
488.10592

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25BrN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
489.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCN(CC1)C2=C(C=C(C=C2)C(CC(=O)N)NC(=O)C3=CC=C(C=C3)Br)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CC1)C2=C(C=C(C=C2)C(CC(=O)N)NC(=O)C3=CC=C(C=C3)Br)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.10592

> <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>
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>
16  17  8
16  19  8
17  21  8
18  21  8
18  22  8
19  22  8
20  23  3
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$