53383477
  -OEChem-04262404152D

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    8.2234   -3.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   -3.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    0.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598    2.8407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -1.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969    1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2062    2.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2234   -2.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2234   -4.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    0.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8628    2.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4033    0.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262    1.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    1.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    0.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -2.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205   -2.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7448    2.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1563    4.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8434   -4.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53383477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgB/gAAHAQQAAAADijBXwSz0bfNkAqgAyZiZHDCgC2hGrAJ2Tg4dJiIaKLgmZGUIAhokALIyCcQgAAPAAAAgAAAACAAAAEAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(1H-benzimidazol-2-yl)-2,2-dimethyl-propyl]-2-(3-methylsulfonylphenyl)benzimidazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(3-methylsulfonylphenyl)benzimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(1<I>H</I>-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(3-methylsulfonylphenyl)benzimidazole

> <PUBCHEM_IUPAC_NAME>
1-[1-(1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(3-methylsulfonylphenyl)benzimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(1H-benzimidazol-2-yl)-2,2-dimethyl-propyl]-2-(3-methylsulfonylphenyl)benzimidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-(1H-benzimidazol-2-yl)-2,2-dimethyl-propyl]-2-(3-mesylphenyl)benzimidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N4O2S/c1-26(2,3)23(24-27-19-12-5-6-13-20(19)28-24)30-22-15-8-7-14-21(22)29-25(30)17-10-9-11-18(16-17)33(4,31)32/h5-16,23H,1-4H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZYHTZGGUWJPBML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
458.17764726

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
458.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C3C5=CC(=CC=C5)S(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C3C5=CC(=CC=C5)S(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.17764726

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  16  8
14  20  8
16  21  8
17  22  8
17  24  8
18  19  8
18  25  8
19  27  8
20  23  8
21  26  8
22  28  8
23  26  8
24  30  8
25  29  8
27  31  8
28  32  8
29  31  8
30  32  8
4  14  8
4  15  8
5  10  8
5  18  8
6  10  8
6  19  8
7  15  8
7  16  8
9  8  3

$$$$