67190528
  -OEChem-04252403162D

 49 52  0     0  0  0  0  0  0999 V2000
   10.9939    2.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939    3.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    4.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    4.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    4.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863    1.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    3.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739    3.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    5.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    5.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  2  0  0  0  0
  7 13  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
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 15 22  1  0  0  0  0
 16 21  2  0  0  0  0
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 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  2  0  0  0  0
 18 37  1  0  0  0  0
 19 25  2  0  0  0  0
 19 28  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67190528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAFgB/AAAHwAAAAAADAzhnhY+jtIIFECoA7T3TASCiCA3YiAI2CG/bNgOJvLEtbuHOSjkwBHY6Ye82fOeAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-7-furo[2,3-c]pyridinyl]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[3-(trifluoromethyl)benzyl]furo[2,3-c]pyridin-7-yl]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18F3NO3/c1-2-30-23(29)18-7-4-6-16(13-18)21-22-17(9-10-28-21)14-20(31-22)12-15-5-3-8-19(11-15)24(25,26)27/h3-11,13-14H,2,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MEJZSSKJKAFWRJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
425.12387792

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18F3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
425.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=CC(=C1)C2=NC=CC3=C2OC(=C3)CC4=CC(=CC=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=CC(=C1)C2=NC=CC3=C2OC(=C3)CC4=CC(=CC=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
52.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.12387792

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  11  8
10  13  8
11  12  8
11  16  8
14  17  8
14  18  8
15  20  8
15  22  8
16  21  8
17  19  8
18  23  8
19  25  8
20  24  8
22  26  8
23  25  8
24  27  8
26  27  8
4  10  8
4  8  8
7  13  8
7  21  8
8  12  8

$$$$