55439071
  -OEChem-04262414252D

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    6.7619   -2.5035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6353   -0.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6783   -2.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9674    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7619   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -1.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -1.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7384    3.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7553   -1.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129   -1.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880   -1.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1323   -0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 13 31  1  0  0  0  0
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 20 36  1  0  0  0  0
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 21 23  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
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 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55439071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
437

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAACAzl1waz3rcMFAioASbybACCiC0hMrAJ2CC+/JiPbqLEubuXOirswBPa6CeQQAAAAAAAAAAAQCAAAAAAAACAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-ethoxyphenyl) 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(methylthio)methyl]-1-benzimidazolyl]acetic acid (2-ethoxyphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-ethoxyphenyl) 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate

> <PUBCHEM_IUPAC_NAME>
(2-ethoxyphenyl) 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-ethoxyphenyl) 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[(methylthio)methyl]benzimidazol-1-yl]acetic acid o-phenetyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O3S/c1-3-23-16-10-6-7-11-17(16)24-19(22)12-21-15-9-5-4-8-14(15)20-18(21)13-25-2/h4-11H,3,12-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LXEOGDMZFBGAQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
356.11946368

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1OC(=O)CN2C3=CC=CC=C3N=C2CSC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1OC(=O)CN2C3=CC=CC=C3N=C2CSC

> <PUBCHEM_CACTVS_TPSA>
78.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.11946368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  15  8
13  16  8
15  16  8
17  18  8
17  19  8
18  21  8
19  22  8
21  23  8
22  23  8
5  7  8
5  8  8
6  8  8
6  9  8
7  12  8
7  9  8
9  13  8

$$$$