128440
  -OEChem-10191521222D

 50 53  0     1  0  0  0  0  0999 V2000
   10.0779    2.7907    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -1.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -4.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -3.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5257    4.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    3.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2470    4.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -2.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    3.1974    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2983    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -2.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5662   -3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2688    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -4.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7470    3.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049   -4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -4.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0862    3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6877    2.5898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2088    2.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684   -2.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202   -1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217   -1.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    1.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    1.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953   -0.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012   -0.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4992    4.9662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900   -5.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656   -5.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197   -4.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352   -2.9926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -2.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -4.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -4.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 45  1  0  0  0  0
  5 15  2  0  0  0  0
  6 23  2  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 41  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgQQCAAADByl3gKyhpLIFkioA6VyVASCiCBvYDAImCG3TNgPN7bktTuPeSjn9DHbuYfayKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[4-[2-hydroxy-2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[4-[2-hydroxy-2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]methyl]thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
5-[[4-[2-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-2-oxidanyl-ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-[2-hydroxy-2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]benzyl]thiazolidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O5S/c1-13-19(23-21(29-13)15-5-3-2-4-6-15)17(25)12-28-16-9-7-14(8-10-16)11-18-20(26)24-22(27)30-18/h2-10,17-18,25H,11-12H2,1H3,(H,24,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YVQKIDLSVHRBGZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
424.109293

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.4696

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(O1)C2=CC=CC=C2)C(COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(O1)C2=CC=CC=C2)C(COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.109293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  33  3
11  16  8
11  17  8
12  34  3
13  19  8
16  20  8
17  21  8
18  20  8
18  21  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
3  19  8
3  22  8
8  13  8
8  22  8

$$$$