56163751
  -OEChem-04242401592D

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    9.2619   -0.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.9891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    2.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7619   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    2.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    3.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    3.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -0.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -1.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -0.7598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4519   -3.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6542   -3.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -3.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -3.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
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  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
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  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
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 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
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 16 18  2  0  0  0  0
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 17 38  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
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 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56163751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAAAAAACAzhlwYz1rcMFACoASdydAKCiC0hMqAJ2CB+/JiPbqLEuZ+XOCrsxhPa6CeQQAAAAAAAAAAAQCAAAAAAAACAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-ethoxyphenoxy)-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-ethoxyphenoxy)-N-[(1-ethyl-2-benzimidazolyl)methyl]-N-methylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-ethoxyphenoxy)-<I>N</I>-[(1-ethylbenzimidazol-2-yl)methyl]-<I>N</I>-methylacetamide

> <PUBCHEM_IUPAC_NAME>
2-(2-ethoxyphenoxy)-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-ethoxyphenoxy)-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-ethoxyphenoxy)-N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O3/c1-4-24-17-11-7-6-10-16(17)22-20(24)14-23(3)21(25)15-27-19-13-9-8-12-18(19)26-5-2/h6-13H,4-5,14-15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KBTBSMQHETXFQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
367.18959167

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2N=C1CN(C)C(=O)COC3=CC=CC=C3OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2N=C1CN(C)C(=O)COC3=CC=CC=C3OCC

> <PUBCHEM_CACTVS_TPSA>
56.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.18959167

> <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>
11  13  8
12  16  8
13  18  8
16  18  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  7  8
4  8  8
6  11  8
6  7  8
8  11  8
8  12  8

$$$$