16747643
  -OEChem-04262417582D

 46 49  0     0  0  0  0  0  0999 V2000
    2.5369   -2.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -0.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -2.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5721   -0.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    1.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256    1.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1934    1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8363    2.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1719    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8148    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826    2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -1.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -0.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -3.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -2.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -1.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6505    0.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834    1.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    3.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    2.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4222    3.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5860    0.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0074    3.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 40  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  2  0  0  0  0
  4 27  3  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
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 14 16  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16747643

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAACAAADEyBngQ30LcMEgCwByRjZACigC0xEqAJ2CA4fJiI7uLAmZGUcAhswAPI2C+w0OMOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[5-(1-hydroxy-1-methyl-ethyl)benzimidazol-1-yl]phenyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[5-(2-hydroxypropan-2-yl)-1-benzimidazolyl]phenyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[5-(2-oxidanylpropan-2-yl)benzimidazol-1-yl]phenyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[5-(1-hydroxy-1-methyl-ethyl)benzimidazol-1-yl]phenyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19N3O/c1-23(2,27)18-10-11-22-21(13-18)25-15-26(22)19-8-5-7-16(12-19)20-9-4-3-6-17(20)14-24/h3-13,15,27H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HLKYSQGBIIIQJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
353.152812238

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC2=C(C=C1)N(C=N2)C3=CC=CC(=C3)C4=CC=CC=C4C#N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC2=C(C=C1)N(C=N2)C3=CC=CC(=C3)C4=CC=CC=C4C#N)O

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.152812238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
14  16  8
14  18  8
16  17  8
17  20  8
18  21  8
19  22  8
19  23  8
2  15  8
2  7  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
3  15  8
3  8  8
6  10  8
6  9  8
7  11  8
7  8  8
8  9  8

$$$$