67694204
  -OEChem-04252404472D

 57 60  0     1  0  0  0  0  0999 V2000
    9.7128   -4.5284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516   -2.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6196   -6.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2347   -5.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.3080    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.1920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641   -3.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0437   -3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    6.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128   -5.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    1.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    2.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    0.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    5.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -4.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -3.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -4.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    4.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    5.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7739   -5.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -2.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    6.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    6.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    6.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 27  2  0  0  0  0
  7 33  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
  9 48  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 32  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 30  1  0  0  0  0
 22 46  1  0  0  0  0
 23 31  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  2  0  0  0  0
 26 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67694204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCzh2AYyBoPABAiIAqFSEAKCCABkIBAIiIHODMgOJjaktT+POWjm9hGYqYeYyKCOIAAAAAAIAABAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N2O6S/c1-2-5-19(27)22-26(21(28)17-6-3-4-7-20(17)32-22)12-13-31-16-10-8-15(9-11-16)14-18-23(29)33-24(30)25-18/h3-4,6-11,18,22H,2,5,12-14H2,1H3,(H,25,30)

> <PUBCHEM_IUPAC_INCHIKEY>
DSARETUBOMMVNE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
468.13550766

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
468.5

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

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

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.13550766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
14  15  8
14  22  8
15  23  8
18  19  3
21  25  8
21  26  8
22  30  8
23  31  8
24  28  8
24  29  8
25  28  8
26  29  8
30  31  8

$$$$