3106750
  -OEChem-04232410352D

 57 61  0     0  0  0  0  0  0999 V2000
    4.5981   -0.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5179    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -2.9820    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0920   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    1.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920    0.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0179    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.0920   -2.1160    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5920   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5920    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0920   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    1.8761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    1.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -0.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    1.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020   -0.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9020    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2820    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7120   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 29  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
  9 46  1  0  0  0  0
 10 23  1  0  0  0  0
 10 29  1  0  0  0  0
 10 49  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 31 50  1  0  0  0  0
 32 36  2  0  0  0  0
 33 38  1  0  0  0  0
 33 51  1  0  0  0  0
 34 37  1  0  0  0  0
 34 52  1  0  0  0  0
 35 37  2  0  0  0  0
 35 53  1  0  0  0  0
 36 39  1  0  0  0  0
 36 54  1  0  0  0  0
 37 55  1  0  0  0  0
 38 39  2  0  0  0  0
 38 56  1  0  0  0  0
 39 57  1  0  0  0  0
M  CHG  4   3  -1   5  -1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
3106750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
915

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgAUAAAADAiBnwAx0LbZ0ACpAydydwCCgC2lEqApmSEwdNqIaLrA3dGUJYholALIyecYiACOCACAAAQCACAQAQAACAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-nitro-N-[4-[6-[(2-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-nitro-N-[4-[6-[[(2-nitrophenyl)-oxomethyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-nitro-<I>N</I>-[4-[6-[(2-nitrobenzoyl)amino]-1<I>H</I>-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-nitro-N-[4-[6-[(2-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nitro-N-[4-[6-[(2-nitrophenyl)carbonylamino]-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-nitro-N-[4-[6-[(2-nitrobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H18N6O6/c34-26(19-5-1-3-7-23(19)32(36)37)28-17-11-9-16(10-12-17)25-30-21-14-13-18(15-22(21)31-25)29-27(35)20-6-2-4-8-24(20)33(38)39/h1-15H,(H,28,34)(H,29,35)(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
PVKZCDPCKZFQAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
522.12878232

> <PUBCHEM_MOLECULAR_FORMULA>
C27H18N6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
522.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=CC=CC=C5[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=CC=CC=C5[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
179

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
522.12878232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  17  8
14  19  8
16  21  8
16  22  8
17  18  8
18  20  8
19  20  8
21  24  8
22  25  8
23  24  8
23  25  8
27  30  8
27  31  8
28  32  8
28  33  8
30  34  8
31  35  8
32  36  8
33  38  8
34  37  8
35  37  8
36  39  8
38  39  8
7  13  8
7  15  8
8  14  8
8  15  8

$$$$