66870879
  -OEChem-05072415302D

 47 50  0     0  0  0  0  0  0999 V2000
    7.7331    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -0.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -1.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1289   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1289   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6289   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6289   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6289   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6289   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1289   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7379    0.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3189   -2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3189    0.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9389   -2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9389    0.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4389   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4389   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 29  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 25  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 28  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 29  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 26 28  2  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66870879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQAAAADAiBnwAx0LbJkACoAydydACCgC2lEqAJmSEwdNiIaLLA3dGUJQhokALIyacYicCeyACCQAQSACCQAQSACCQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]terephthalamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[6-amino-2-(4-aminophenyl)-3<I>H</I>-benzimidazol-5-yl]benzene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(4-aminophenyl)-6-azanyl-3H-benzimidazol-5-yl]benzene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]terephthalamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N6O2/c22-12-4-1-10(2-5-12)21-26-17-8-15(16(23)9-18(17)27-21)14-7-11(19(24)28)3-6-13(14)20(25)29/h1-9H,22-23H2,(H2,24,28)(H2,25,29)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
RGNJKLSJDWDDFY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
386.14912384

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C(=C3)N)C4=C(C=CC(=C4)C(=O)N)C(=O)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C(=C3)N)C4=C(C=CC(=C4)C(=O)N)C(=O)N)N

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.14912384

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  11  8
10  13  8
11  16  8
12  17  8
12  18  8
14  16  8
17  21  8
18  20  8
19  23  8
19  24  8
20  22  8
21  22  8
23  26  8
24  27  8
26  28  8
27  28  8
3  10  8
3  15  8
4  11  8
4  15  8
9  13  8
9  14  8

$$$$