67694066
  -OEChem-05122403202D

 52 55  0     1  0  0  0  0  0999 V2000
   15.7731   -0.4885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3118   -2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6798    1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2949    0.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904   -0.8249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3244   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1039   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2731    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -0.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -0.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6704   -0.4872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9258   -1.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7229   -1.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    1.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    2.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957   -0.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928   -0.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8342    0.5845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9953    0.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1893   -1.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    1.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    2.7350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5 19  2  0  0  0  0
  6 29  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  2  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67694066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCzh2AYyBoPABAiIAiFSEACCCABkIBAIiIGODMgMJjaktTuOOWjm9hGIqYeYyLCOYAABAAAIAADAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-[3-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]phenyl]methyl]thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-[3-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]phenyl]methyl]thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[4-[3-(7-methyl-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-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)propoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[4-[3-(7-methyl-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-7-methyl-2H-1,3-benzoxazin-3-yl)propoxy]benzyl]thiazolidine-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O5S/c1-14-3-8-17-19(11-14)29-13-24(20(17)25)9-2-10-28-16-6-4-15(5-7-16)12-18-21(26)30-22(27)23-18/h3-8,11,18H,2,9-10,12-13H2,1H3,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
VFABCVWARYPHNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
426.12494298

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)C(=O)N(CO2)CCCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)C(=O)N(CO2)CCCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.12494298

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  12  3
15  18  8
15  21  8
17  22  8
17  23  8
18  24  8
20  26  8
20  27  8
21  28  8
22  26  8
23  27  8
24  25  8
25  28  8

$$$$