56337266
  -OEChem-05032422302D

 48 50  0     0  0  0  0  0  0999 V2000
    6.3776    1.1650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.8036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    3.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    3.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    4.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    5.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737    6.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    4.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    3.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    5.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    4.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7401    6.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4259    6.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073    6.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  2  0  0  0  0
  5 26  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 45  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56337266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzh2AYyxoPABAiMAiVSUAKCCABhIhgIiIBObMgOJiLEsZ+HOCjk1hHY6YeQwAAOKAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-2-[4-[(Z)-[4-oxo-3-(p-tolyl)-2-thioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-5-thiazolidinylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-2-[4-[(<I>Z</I>)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME>
N-ethyl-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-2-[4-[(Z)-[3-(4-methylphenyl)-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethyl-2-[4-[(Z)-[4-keto-3-(p-tolyl)-2-thioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O3S2/c1-3-22-19(24)13-26-17-10-6-15(7-11-17)12-18-20(25)23(21(27)28-18)16-8-4-14(2)5-9-16/h4-12H,3,13H2,1-2H3,(H,22,24)/b18-12-

> <PUBCHEM_IUPAC_INCHIKEY>
JUIDQNRXTUMNMW-PDGQHHTCSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
412.09153485

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)COC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)C3=CC=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)COC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)C3=CC=C(C=C3)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.09153485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  19  8
11  20  8
12  17  8
13  18  8
16  17  8
16  18  8
19  22  8
20  23  8
21  22  8
21  23  8
8  12  8
8  13  8

$$$$