70133272
  -OEChem-04242421192D

 61 65  0     0  0  0  0  0  0999 V2000
    6.8529    1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6783   -4.8008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.4873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -3.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -6.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -1.9492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8349   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1456    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2781   -2.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1170    5.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0741    5.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4277    6.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    6.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663   -1.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596   -1.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467   -0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -1.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819    0.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273    4.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490   -0.6353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -2.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    2.1103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2484    2.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    3.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927    3.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -5.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -3.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5104    5.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5988    7.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
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  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
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  7 22  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
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 13 42  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70133272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB/AAAHgAQAAAADAjBngQ/8LfMEACoAzd3dACCgC01EqAJ2KE4dNiIaPLA3dGUJQholgLIyacYiMCOAAACAAAAACAAAAQAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-benzyl-N-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[[4-(1-benzimidazolyl)-2-pyrimidinyl]amino]ethyl]-N-methyl-N-(phenylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-<I>N</I>-benzyl-<I>N</I>-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-benzyl-N-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-methyl-N-(phenylmethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-benzyl-N-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H26N6O/c1-33(19-22-8-3-2-4-9-22)27(35)23-11-7-10-21(18-23)14-16-29-28-30-17-15-26(32-28)34-20-31-24-12-5-6-13-25(24)34/h2-13,15,17-18,20H,14,16,19H2,1H3,(H,29,30,32)

> <PUBCHEM_IUPAC_INCHIKEY>
SQNNBDXLXIGYAA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
462.21680947

> <PUBCHEM_MOLECULAR_FORMULA>
C28H26N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
462.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC=CC=C1)C(=O)C2=CC=CC(=C2)CCNC3=NC=CC(=N3)N4C=NC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC=CC=C1)C(=O)C2=CC=CC(=C2)CCNC3=NC=CC(=N3)N4C=NC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
75.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.21680947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
11  12  8
11  17  8
15  19  8
16  21  8
16  25  8
17  19  8
18  28  8
18  29  8
20  27  8
21  26  8
25  30  8
26  31  8
27  32  8
28  33  8
29  34  8
3  16  8
3  24  8
30  31  8
33  35  8
34  35  8
5  20  8
5  22  8
6  21  8
6  24  8
7  22  8
7  32  8
9  12  8
9  15  8

$$$$