70639235
  -OEChem-04232419022D

 37 38  0     1  0  0  0  0  0999 V2000
    7.0622    0.9400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.9400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  8  4  1  6  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 24  1  0  0  0  0
  6 37  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70639235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGwAACAAADBSgmBIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[oxo-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>R</I>)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13F3O4/c1-10(11-6-4-5-9-14(11)17(18,19)20)24-16(23)13-8-3-2-7-12(13)15(21)22/h2-10H,1H3,(H,21,22)/t10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GOSSQWXBWXTINY-SNVBAGLBSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
338.07659338

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13F3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
338.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1C(F)(F)F)OC(=O)C2=CC=CC=C2C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1=CC=CC=C1C(F)(F)F)OC(=O)C2=CC=CC=C2C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.07659338

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  15  8
13  16  8
15  16  8
17  19  8
17  20  8
19  21  8
20  22  8
21  23  8
22  23  8
8  4  6
9  10  8
9  12  8

$$$$