69945826
  -OEChem-05052414352D

 46 49  0     1  0  0  0  0  0999 V2000
   13.5429   -0.4590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8216   -0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0375    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3738    1.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.7434    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5942    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5648   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0429    0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4927    1.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    1.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    1.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5027    1.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    1.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6 24  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  2  0  0  0  0
 18 26  2  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69945826

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCzh2AYwBoPABAiIAiFSEACCCABkIBAIiIGODMgOJjaktTuPOWjm9hGYqYeYyKCOIAAAAAAIAABAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O5S/c23-18-15-3-1-2-4-17(15)27-12-22(18)9-10-26-14-7-5-13(6-8-14)11-16-19(24)28-20(25)21-16/h1-8,16H,9-12H2,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
XQMMABKCMQWYMY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
398.09364285

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
398.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.09364285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  19  8
12  20  8
16  18  8
16  25  8
18  26  8
19  22  8
20  23  8
21  22  8
21  23  8
25  27  8
26  28  8
27  28  8
9  10  3

$$$$