60214208
  -OEChem-05122404232D

 51 53  0     0  0  0  0  0  0999 V2000
    6.7619   -3.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    2.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    2.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -2.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -2.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    1.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845   -0.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    0.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    1.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -4.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107    3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463    4.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -4.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -3.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574    4.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818    4.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    3.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
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 12 32  1  0  0  0  0
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 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
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 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
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 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60214208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAAAAAACAzhlwYz3rcMFACoASfyfASCiC0hMqAJ2CC+fJiObqLEubuXOCjsxhPY6CeQQAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[methyl-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[methyl-[1-oxo-2-[2-(phenoxymethyl)-1-benzimidazolyl]ethyl]amino]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[methyl-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[methyl-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[methyl-[2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanoyl]amino]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[methyl-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O4/c1-3-27-21(26)14-23(2)20(25)13-24-18-12-8-7-11-17(18)22-19(24)15-28-16-9-5-4-6-10-16/h4-12H,3,13-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BFKZASXVMCRUKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
381.16885622

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CN(C)C(=O)CN1C2=CC=CC=C2N=C1COC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CN(C)C(=O)CN1C2=CC=CC=C2N=C1COC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
73.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.16885622

> <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>
11  15  8
14  16  8
15  18  8
16  18  8
20  22  8
20  23  8
22  25  8
23  26  8
25  27  8
26  27  8
5  10  8
5  8  8
6  10  8
6  11  8
8  11  8
8  14  8

$$$$