69110452
  -OEChem-05072409222D

 50 53  0     0  0  0  0  0  0999 V2000
   12.4331   -1.9794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7933   -3.2406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321   -2.6007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309    2.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1719   -1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364   -0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9043    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1934   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309    2.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5309    2.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5309    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826   -2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -0.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374   -1.1343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399    2.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135    1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7117    0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330   -2.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2968    0.2787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182   -2.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209    3.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209    0.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8409    3.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8409    0.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 32  1  0  0  0  0
  6 25  1  0  0  0  0
  6 49  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69110452

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OYAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwAACAAADAzhnhYwzvMMFgCoAyTyTASCiCAlIiAI2CE+bNgOJvLEtZuHeSjkwBHY+YeY2eOeKAACAAACAABQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-5-indolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phenoxymethyl)-1-[[4-(trifluoromethyloxy)phenyl]methyl]indole-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(phenoxymethyl)-1-[4-(trifluoromethoxy)benzyl]indole-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18F3NO4/c25-24(26,27)32-21-9-6-16(7-10-21)14-28-19(15-31-20-4-2-1-3-5-20)13-18-12-17(23(29)30)8-11-22(18)28/h1-13H,14-15H2,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
HVLQHEMEWCMBIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
441.11879254

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18F3NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
441.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OCC2=CC3=C(N2CC4=CC=C(C=C4)OC(F)(F)F)C=CC(=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OCC2=CC3=C(N2CC4=CC=C(C=C4)OC(F)(F)F)C=CC(=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.11879254

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
11  13  8
11  17  8
15  19  8
16  20  8
16  21  8
17  18  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
8  10  8
8  9  8
9  11  8
9  15  8

$$$$