67694296
  -OEChem-05142405522D

 55 58  0     1  0  0  0  0  0999 V2000
   16.6391    0.2212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1778    1.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5458   -1.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1609   -0.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564    0.5576    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9942   -0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904    1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9699    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1391   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5364    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3927   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5889    1.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7918    1.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388    0.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    1.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    1.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2588    0.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617    0.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    1.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -1.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    0.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    0.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002   -0.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613   -0.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554    0.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -1.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  2  0  0  0  0
  5 24  2  0  0  0  0
  6 30  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 48  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 32  1  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 20  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 31  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67694296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCzh2AYyBoPABAiIAiFSEACCCABkIBAIiIGODMgOJjaktTuPOWjm9hGYqYeYyPCOYAABAAAIAADAAAIAABAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[4-[2-(4-oxidanylidene-7-propyl-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[2-(4-keto-7-propyl-2H-1,3-benzoxazin-3-yl)ethoxy]benzyl]thiazolidine-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O5S/c1-2-3-15-6-9-18-20(13-15)30-14-25(21(18)26)10-11-29-17-7-4-16(5-8-17)12-19-22(27)31-23(28)24-19/h4-9,13,19H,2-3,10-12,14H2,1H3,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
AIFUZHDMBDBRLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
440.14059304

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC2=C(C=C1)C(=O)N(CO2)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC2=C(C=C1)C(=O)N(CO2)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.14059304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  13  8
11  21  8
13  20  8
16  20  8
16  22  8
17  26  8
17  27  8
21  22  8
25  28  8
25  29  8
26  28  8
27  29  8
9  12  3

$$$$