67694504
  -OEChem-05102419352D

 49 52  0     1  0  0  0  0  0999 V2000
   14.9090   -0.4885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4477   -2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8157    1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4308    0.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.8249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2398   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4090    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8063   -0.4872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   -1.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -1.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9701    0.5845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -1.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 27  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  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 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67694504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCzh2AYwBoPABAiIAiFSEACCCABkIBAIiIGODMgMJjaktTuOOWjm9hGIqYeYyKCOIAAAAAAIAABAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O5S/c24-19-16-4-1-2-5-18(16)28-13-23(19)10-3-11-27-15-8-6-14(7-9-15)12-17-20(25)29-21(26)22-17/h1-2,4-9,17H,3,10-13H2,(H,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
WZHMVSAESJBCHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
412.10929292

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1N(C(=O)C2=CC=CC=C2O1)CCCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1N(C(=O)C2=CC=CC=C2O1)CCCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.10929292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  12  3
14  21  8
14  22  8
17  18  8
17  25  8
18  27  8
20  23  8
20  24  8
21  23  8
22  24  8
25  28  8
27  29  8
28  29  8

$$$$