52085384
  -OEChem-05042422382D

 49 51  0     0  0  0  0  0  0999 V2000
    3.2601    1.7011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    1.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1380    3.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8811    3.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8322    3.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -0.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    1.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1722    4.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    4.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    2.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9356    1.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0580    4.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7317    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541    3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -3.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -3.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6406    2.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4218    3.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0238    4.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  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
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  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
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52085384

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzl2AayxoPABAiMAiVSUAKCCABhIggIiIBObIgOZiLEsZ+XOCjk1hHY6AeQwIAOKAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethylphenoxy)-N-[[3-(p-tolyl)-2-thioxo-thiazol-4-yl]methyl]acetamide

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O2S2/c1-3-16-6-10-19(11-7-16)25-13-20(24)22-12-18-14-27-21(26)23(18)17-8-4-15(2)5-9-17/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
PDOLMOOZOFFEBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
398.11227030

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)OCC(=O)NCC2=CSC(=S)N2C3=CC=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)OCC(=O)NCC2=CSC(=S)N2C3=CC=C(C=C3)C

> <PUBCHEM_CACTVS_TPSA>
99

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.11227030

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  10  8
1  11  8
12  15  8
13  16  8
14  15  8
14  16  8
17  22  8
17  23  8
21  24  8
21  25  8
22  24  8
23  25  8
5  11  8
5  7  8
7  10  8
9  12  8
9  13  8

$$$$