67694188
  -OEChem-05042417482D

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    2.0000   -0.9666    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   14.9070    0.2212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4458    1.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8138   -1.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4289   -0.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    0.5576    0.0000 C   0  0  3  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
    7.2622   -0.9424    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
    6.3961    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2379    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.0576    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
    9.8602   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4070   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8044    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8569    1.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0598    1.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    0.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    1.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267    0.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    0.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9681   -0.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -0.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    0.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -1.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7 25  2  0  0  0  0
  8 12  1  0  0  0  0
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  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
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 12 34  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
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 20 23  1  0  0  0  0
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 21 41  1  0  0  0  0
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 23 42  1  0  0  0  0
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 26 28  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67694188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAgAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQwAAAADCzj2AYwBoPABAiIAiFSEACCCABkIBAIiIGODMgOJjaktTuPOWjm9hGYqYeYyKCOIAAAAAAIAABAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-[2-(6-iodo-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-[2-(6-iodo-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[4-[2-(6-iodo-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-(6-iodo-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[4-[2-(6-iodanyl-4-oxidanylidene-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[2-(6-iodo-4-keto-2H-1,3-benzoxazin-3-yl)ethoxy]benzyl]thiazolidine-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17IN2O5S/c21-13-3-6-17-15(10-13)18(24)23(11-28-17)7-8-27-14-4-1-12(2-5-14)9-16-19(25)29-20(26)22-16/h1-6,10,16H,7-9,11H2,(H,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
QWCIXANODOOIEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
523.99029

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17IN2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
524.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1N(C(=O)C2=C(O1)C=CC(=C2)I)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1N(C(=O)C2=C(O1)C=CC(=C2)I)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.99029

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  11  3
13  20  8
13  21  8
17  19  8
17  26  8
19  27  8
20  23  8
21  24  8
22  23  8
22  24  8
26  28  8
27  29  8
28  29  8

$$$$