2831261
  -OEChem-06201302032D

 60 62  0     0  0  0  0  0  0999 V2000
    8.0622    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    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
    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
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    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
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5000    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
    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
   11.5263   -3.5000    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
   12.3923   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.8100    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
    8.9282   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1900    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
   10.6603   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 17  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 32  1  0  0  0  0
  9 49  1  0  0  0  0
 10 27  1  0  0  0  0
 10 31  1  0  0  0  0
 10 50  1  0  0  0  0
 11 26  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 29  2  0  0  0  0
 23 45  1  0  0  0  0
 24 30  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 34  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  CHG  4   3  -1   4  -1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
2831261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAUAAAADAjBmAQywIPQQACJAiVSUwCCAAAlAgAoiIEIdMoIYDLAlZGUIQhgloDIyYcciQCeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[4-(ethylamino)-3-nitro-benzoyl]piperazin-1-yl]-[4-(ethylamino)-3-nitro-phenyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(ethylamino)-3-nitrophenyl]-[4-[[4-(ethylamino)-3-nitrophenyl]-oxomethyl]-1-piperazinyl]methanone

> <PUBCHEM_IUPAC_NAME>
[4-[4-(ethylamino)-3-nitrobenzoyl]piperazin-1-yl]-[4-(ethylamino)-3-nitrophenyl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(ethylamino)-3-nitro-phenyl]-[4-[4-(ethylamino)-3-nitro-phenyl]carbonylpiperazin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[4-(ethylamino)-3-nitro-benzoyl]piperazino]-[4-(ethylamino)-3-nitro-phenyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N6O6/c1-3-23-17-7-5-15(13-19(17)27(31)32)21(29)25-9-11-26(12-10-25)22(30)16-6-8-18(24-4-2)20(14-16)28(33)34/h5-8,13-14,23-24H,3-4,9-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HERLFVJNYCOQDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
470.191383

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
470.47844

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C(=O)C3=CC(=C(C=C3)NCC)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C(=O)C3=CC(=C(C=C3)NCC)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.191383

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  21  8
19  23  8
20  22  8
20  24  8
21  26  8
22  25  8
23  29  8
24  30  8
25  27  8
26  28  8
27  30  8
28  29  8

$$$$