4127854
  -OEChem-05251316182D

 42 45  0     1  0  0  0  0  0999 V2000
    2.0000   -0.1739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.4139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453    0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942    0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805    1.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0395    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237    2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747    2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894    0.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    2.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    2.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393   -0.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    2.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7800   -0.7888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471    1.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    2.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684   -0.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    3.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3723    1.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0355    2.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  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 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4127854

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABGAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgYAAAAADA7F2CSwxoMABAiIAiVSUACCCABhJxAIiAAObogMJiLls5uGOCjkxhHo6AewwAAOBEAAAACBAAAIgAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,4-dichlorophenyl)-3-(4-phenoxyphenyl)thiazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,4-dichlorophenyl)-3-(4-phenoxyphenyl)-4-thiazolidinone

> <PUBCHEM_IUPAC_NAME>
2-(2,4-dichlorophenyl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,4-dichlorophenyl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4-dichlorophenyl)-3-(4-phenoxyphenyl)thiazolidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15Cl2NO2S/c22-14-6-11-18(19(23)12-14)21-24(20(25)13-27-21)15-7-9-17(10-8-15)26-16-4-2-1-3-5-16/h1-12,21H,13H2

> <PUBCHEM_IUPAC_INCHIKEY>
PFUYZHOJKAQBJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
415.020055

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15Cl2NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
416.3203

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)N(C(S1)C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)OC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)N(C(S1)C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)OC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
54.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.020055

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
12  19  8
13  20  8
14  16  8
15  17  8
16  18  8
17  18  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  28  3
8  12  8
8  13  8

$$$$