69109901
  -OEChem-05132403392D

 46 49  0     0  0  0  0  0  0999 V2000
    6.8671   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774    0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774   -1.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8610   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3610   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3610    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3610   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3610    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8610   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6710   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6710    0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4810   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 28  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 28  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 26  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69109901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQAAAADAiBnwAz0LbJkACoAydydACCgC2lEqAJmSEwdNiIaLLA3dGUJQholALIyacYi8COwACCAAQQACCAAQQACCAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-N3-(2-phenyl-3H-benzimidazol-5-yl)benzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-N3-(2-phenyl-3H-benzimidazol-5-yl)benzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-3-<I>N</I>-(2-phenyl-3<I>H</I>-benzimidazol-5-yl)benzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
4-methyl-3-N-(2-phenyl-3H-benzimidazol-5-yl)benzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-N3-(2-phenyl-3H-benzimidazol-5-yl)benzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-N'-(2-phenyl-3H-benzimidazol-5-yl)isophthalamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N4O2/c1-13-7-8-15(20(23)27)11-17(13)22(28)24-16-9-10-18-19(12-16)26-21(25-18)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,27)(H,24,28)(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
PREWWXZYBXWZCR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
370.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
370.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)N)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  13  8
14  16  8
14  18  8
15  21  8
15  22  8
16  20  8
18  19  8
19  23  8
20  23  8
21  25  8
22  26  8
25  27  8
26  27  8
3  10  8
3  7  8
4  10  8
4  8  8
7  11  8
7  8  8
8  12  8
9  11  8
9  13  8

$$$$