67694121
  -OEChem-04262407412D

 49 52  0     1  0  0  0  0  0999 V2000
   15.2741   -0.4676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2135    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.5796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -1.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5511   -0.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724    0.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1112    1.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1961    0.7390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3320    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641    0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2968   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6000    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7775    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2310    1.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7324    1.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9353    1.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7278   -1.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5249   -1.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    1.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3965    0.2324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994    0.2355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2425    1.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6024    1.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960   -0.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1963    1.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5899   -1.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 18  2  0  0  0  0
  8 21  2  0  0  0  0
  9 31  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 27  1  0  0  0  0
 22 26  2  0  0  0  0
 22 43  1  0  0  0  0
 23 28  1  0  0  0  0
 23 44  1  0  0  0  0
 24 29  2  0  0  0  0
 24 45  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 32  1  0  0  0  0
 27 30  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67694121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHwQQAAAADCzh2BYwBoPABAiIAiFSEACCCABkIBAIiIGODMgOJjaktTuPOWjm9hGYqYeYyOCOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-[2-[4-oxo-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethoxy]phenyl]methyl]thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-[2-[4-oxo-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethoxy]phenyl]methyl]thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[4-[2-[4-oxo-6-(trifluoromethyl)-2<I>H</I>-1,3-benzoxazin-3-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME>
4-[[4-[2-[4-oxo-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[4-[2-[4-oxidanylidene-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[2-[4-keto-6-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethoxy]benzyl]thiazolidine-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17F3N2O5S/c22-21(23,24)13-3-6-17-15(10-13)18(27)26(11-31-17)7-8-30-14-4-1-12(2-5-14)9-16-19(28)32-20(29)25-16/h1-6,10,16H,7-9,11H2,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
RYQXEGQWPUDASS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
466.08102731

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17F3N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
466.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1N(C(=O)C2=C(O1)C=CC(=C2)C(F)(F)F)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1N(C(=O)C2=C(O1)C=CC(=C2)C(F)(F)F)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.08102731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  3
16  23  8
16  24  8
17  20  8
17  22  8
20  27  8
22  26  8
23  28  8
24  29  8
25  28  8
25  29  8
26  30  8
27  30  8

$$$$