52085428
  -OEChem-04262401302D

 50 52  0     0  0  0  0  0  0999 V2000
    3.2601    2.4511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    1.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    0.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.8601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    2.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1380    3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    2.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8811    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    2.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    2.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    2.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -3.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -3.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7317    1.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541    3.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9356    2.7489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0580    4.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2960    4.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3419    5.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4663    5.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -4.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -5.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -4.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52085428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzl2AayxoPABAiMAiVSUAKCCABhIggIiIBObIgOZiLEsZ+XOCjk1hHY6AewwAAOIEAAAAAAAABAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[3-(4-ethoxyphenyl)-2-thioxo-thiazol-4-yl]methyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[3-(4-ethoxyphenyl)-2-sulfanylidene-4-thiazolyl]methyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-4-yl]methyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[[3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-4-yl]methyl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-4-yl]methyl]-2-(4-methylphenoxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methylphenoxy)-N-[(3-p-phenetyl-2-thioxo-4-thiazolin-4-yl)methyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O3S2/c1-3-25-18-10-6-16(7-11-18)23-17(14-28-21(23)27)12-22-20(24)13-26-19-8-4-15(2)5-9-19/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IILNHOZJTZKPEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
414.10718492

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)N2C(=CSC2=S)CNC(=O)COC3=CC=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)N2C(=CSC2=S)CNC(=O)COC3=CC=C(C=C3)C

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.10718492

> <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>
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>
1  11  8
1  12  8
10  13  8
10  14  8
13  16  8
14  17  8
15  16  8
15  17  8
20  23  8
20  24  8
21  25  8
21  26  8
23  25  8
24  26  8
6  12  8
6  8  8
8  11  8

$$$$