55374241
  -OEChem-05082423502D

 47 49  0     0  0  0  0  0  0999 V2000
   12.7705    3.2561    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    2.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7920    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -2.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -3.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   -4.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -3.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    1.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    0.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663    0.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596    1.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102    1.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    4.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8954    1.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3167    4.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55374241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAAAAAACAzhlw4z3rcMFACoASbybACCiC0hMqAJ2CC+fJiObqLEubuXOCjtwBPY6CeQQAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-fluorophenoxy)propyl 2-(2-ethylbenzimidazol-1-yl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-ethyl-1-benzimidazolyl)acetic acid 3-(4-fluorophenoxy)propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-fluorophenoxy)propyl 2-(2-ethylbenzimidazol-1-yl)acetate

> <PUBCHEM_IUPAC_NAME>
3-(4-fluorophenoxy)propyl 2-(2-ethylbenzimidazol-1-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-fluoranylphenoxy)propyl 2-(2-ethylbenzimidazol-1-yl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-ethylbenzimidazol-1-yl)acetic acid 3-(4-fluorophenoxy)propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21FN2O3/c1-2-19-22-17-6-3-4-7-18(17)23(19)14-20(24)26-13-5-12-25-16-10-8-15(21)9-11-16/h3-4,6-11H,2,5,12-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZDLLZXNUHDHXGS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
356.15362070

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21FN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC2=CC=CC=C2N1CC(=O)OCCCOC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC2=CC=CC=C2N1CC(=O)OCCCOC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
53.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.15362070

> <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>
10  13  8
12  16  8
13  19  8
16  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
5  7  8
5  8  8
6  10  8
6  8  8
7  10  8
7  12  8

$$$$