16195808
  -OEChem-05052422532D

 48 50  0     1  0  0  0  0  0999 V2000
    3.5981    4.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.6550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -4.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -3.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
 11  5  1  6  0  0  0
  5 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 47  1  0  0  0  0
  7 22  2  0  0  0  0
  8 29  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16195808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OYAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAGwAACAAADQSwmBMwCIAABgCIAiDSCAICCAAgIAAIiABACMgZNiKAMRyicAAkwAEPuYeAwPAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,4<I>R</I>)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2<I>H</I>-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,4R)-2-(4-methylolbenzyl)oxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19F3O5/c22-21(23,24)17-7-5-15(6-8-17)16-9-18(20(26)27)29-19(10-16)28-12-14-3-1-13(11-25)2-4-14/h1-9,16,19,25H,10-12H2,(H,26,27)/t16-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FYKCPLRGECXZBW-QFBILLFUSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
408.11845819

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19F3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C=C(OC1OCC2=CC=C(C=C2)CO)C(=O)O)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](C=C(O[C@H]1OCC2=CC=C(C=C2)CO)C(=O)O)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.11845819

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  15  8
12  16  8
15  18  8
16  19  8
18  20  8
19  20  8
21  24  8
21  25  8
24  27  8
25  28  8
26  27  8
26  28  8
11  5  6
9  12  6

$$$$