60379955
  -OEChem-05042407292D

 41 43  0     0  0  0  0  0  0999 V2000
    6.2619   -1.7539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.7539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.7539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    0.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    2.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.5587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -1.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    0.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    3.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    1.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    3.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499    3.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701    3.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    3.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    4.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60379955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAAAAAACAzhlxYz3rcMFACoASbybACCiC0hMqAJ2CC+/JiPbqLEubuXOirswBPa6CeQQAAAAAAAAAAAQCAAAAAAAACAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15F3N2O3/c1-2-25-14-9-5-6-10-15(14)26-16(24)11-23-13-8-4-3-7-12(13)22-17(23)18(19,20)21/h3-10H,2,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YBOSHBXMVRVQQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
364.10347683

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
364.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1OC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1OC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
53.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.10347683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  14  8
13  17  8
14  18  8
17  18  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
7  10  8
7  9  8
8  10  8
8  11  8
9  11  8
9  13  8

$$$$