16084439
  -OEChem-04262411302D

 47 51  0     0  0  0  0  0  0999 V2000
    5.7320    2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -6.2643    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -1.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -1.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.3983    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    4.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    3.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    6.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -4.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    6.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321    4.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321    5.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -1.6614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -3.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -0.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -3.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    1.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    1.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    3.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    4.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    3.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    6.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -5.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    6.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    6.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0678    4.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0678    6.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  2  0  0  0  0
 13 22  1  0  0  0  0
 13 24  2  0  0  0  0
 14 26  1  0  0  0  0
 14 28  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 23  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 27  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 27  1  0  0  0  0
 24 29  1  0  0  0  0
 24 40  1  0  0  0  0
 25 30  1  0  0  0  0
 25 41  1  0  0  0  0
 26 29  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 31  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 31  2  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
16084439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFjB9AAAHgAUAAAADAiBnwAx0PbZ0ACpAydydwCCgC2lEqApmSEwdNqIaLLA3dGUJQholALIyacYiMCOiACCAAQQACAQAQQACCAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]naphthalene-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-naphthalenecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]naphthalene-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]naphthalene-1-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H16N4O3/c29-24(20-7-3-5-15-4-1-2-6-19(15)20)25-17-10-8-16(9-11-17)23-26-21-13-12-18(28(30)31)14-22(21)27-23/h1-14H,(H,25,29)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
GWCLHVKFPSOEGG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
408.12224039

> <PUBCHEM_MOLECULAR_FORMULA>
C24H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=C2C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=C2C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.12224039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  17  8
10  18  8
11  19  8
12  13  8
12  14  8
12  25  8
13  24  8
14  26  8
14  28  8
15  20  8
15  21  8
16  23  8
17  20  8
18  21  8
19  27  8
23  27  8
24  29  8
25  30  8
26  29  8
28  31  8
30  31  8
4  8  8
4  9  8
5  11  8
5  8  8
9  11  8
9  16  8

$$$$