52896475
  -OEChem-05052423032D

 47 50  0     0  0  0  0  0  0999 V2000
    5.3025   -1.6250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3413    1.6121    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637    0.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8493   -1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -2.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1115   -0.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852   -0.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    0.0774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3413   -0.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7153    0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4474    0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4474    1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5813   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8493   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807   -1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7153    1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5813    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2474    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2474    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498    0.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527    0.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -0.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -0.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    0.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5813   -1.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784    1.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5813    2.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3341   -1.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8582    0.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4564    1.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -1.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -0.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    1.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    2.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 36  1  0  0  0  0
 18 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52896475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACxQAAAHgQQAAAADAjF2ASwwYPAAAiIAiVSUACCAABlChAIiJ0IZMgIYDLglZGUIQhgliDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[(5E)-5-benzylidene-2,4-dioxo-thiazolidin-3-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[(5E)-2,4-dioxo-5-(phenylmethylene)-3-thiazolidinyl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[(5<I>E</I>)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-oxo-4<I>H</I>-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[(5E)-2,4-bis(oxidanylidene)-5-(phenylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-oxidanylidene-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[(5E)-5-benzal-2,4-diketo-thiazolidin-3-yl]ethyl]-3-keto-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N3O4S2/c25-18-12-29-16-7-6-14(11-15(16)23-18)19(26)22-8-9-24-20(27)17(30-21(24)28)10-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,22,26)(H,23,25)/b17-10+

> <PUBCHEM_IUPAC_INCHIKEY>
LIEKQCUZAQUWHQ-LICLKQGHSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
439.06604838

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
439.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)NCCN3C(=O)C(=CC4=CC=CC=C4)SC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)NCCN3C(=O)/C(=C\C4=CC=CC=C4)/SC3=O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.06604838

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  16  8
12  20  8
13  15  8
13  16  8
15  21  8
20  21  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$