67826353
  -OEChem-05082421352D

 43 45  0     1  0  0  0  0  0999 V2000
    7.0468    4.0284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    5.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8080    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5686    4.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    5.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  3  0  0  0
 21 39  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67826353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzh2AYyxoPABAiIAiRSUACCCABhIhAIiACObMgOJiLEsbuHOCjkxBHY6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-[2-(N-methylanilino)ethoxy]phenyl]methylene]thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-[2-(N-methylanilino)ethoxy]phenyl]methylidene]thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[4-[2-(<I>N</I>-methylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME>
4-[[4-[2-(N-methylanilino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[4-[2-[methyl(phenyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[2-(N-methylanilino)ethoxy]benzylidene]thiazolidine-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2O3S/c1-21(15-5-3-2-4-6-15)11-12-24-16-9-7-14(8-10-16)13-17-18(22)25-19(23)20-17/h2-10,13H,11-12H2,1H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ULYIJJHLJQAMQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
354.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCOC1=CC=C(C=C1)C=C2C(=O)SC(=O)N2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCOC1=CC=C(C=C1)C=C2C(=O)SC(=O)N2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  16  8
12  19  8
13  20  8
14  17  8
14  18  8
15  17  8
16  18  8
19  22  8
20  22  8
21  23  1
9  12  8
9  13  8

$$$$