67694243
  -OEChem-05072417262D

 55 58  0     1  0  0  0  0  0999 V2000
   15.2750   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5537   -1.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7695    0.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1058    0.8947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.4879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2968   -0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7750    0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    1.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2247    1.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7248    1.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9277    1.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2348    1.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -0.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    0.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5 25  2  0  0  0  0
  6 31  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 32  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 37  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67694243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADSzh2AYyBoPABAiIAiFSEACCCABkIBAIiIGODMgOJjaktTuPOWjm9hGYqYeYyPCO4AABAAAIAADAAAIAABAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O5S/c1-14(2)16-5-8-18-20(12-16)30-13-25(21(18)26)9-10-29-17-6-3-15(4-7-17)11-19-22(27)31-23(28)24-19/h3-8,12,14,19H,9-11,13H2,1-2H3,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ACBXHYNZCSAHOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
440.14059304

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=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>
10  18  8
10  19  8
11  12  8
11  20  8
12  18  8
15  17  3
19  20  8
22  27  8
22  28  8
26  29  8
26  30  8
27  29  8
28  30  8

$$$$