54579793
  -OEChem-04192413232D

 55 57  0     0  0  0  0  0  0999 V2000
    2.0000   -3.6532    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6532    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6532    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -2.5599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.9213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035    3.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698   -0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1212    4.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -0.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    2.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -0.9507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7090    3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1102    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875   -0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170    5.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0238    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    5.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400    0.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848    0.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    2.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    1.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4040    1.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3207    2.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510    3.3220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7061    2.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    0.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    0.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0834    5.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7691    6.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9506    5.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716    3.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902    4.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2759    4.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4488    5.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303    5.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445    4.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 24  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54579793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABmAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgYAAAAADEbB2CQyCIMABAiMAiFSGACCAABgBRgIikCIAsgIYCKBEjCYIAAghgCIiYcAgAAOAAAQIACBAAQAACBAAQIACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 4-[2-[(5Z)-4-oxo-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-3-yl]acetyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-oxo-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-3-thiazolidinyl]ethyl]-1-piperazinecarboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl 4-[2-[(5<I>Z</I>)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
tert-butyl 4-[2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 4-[2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]ethanoyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[(5Z)-4-keto-2-thioxo-5-(2,3,6-trichlorobenzylidene)thiazolidin-3-yl]acetyl]piperazine-1-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22Cl3N3O4S2/c1-21(2,3)31-19(30)26-8-6-25(7-9-26)16(28)11-27-18(29)15(33-20(27)32)10-12-13(22)4-5-14(23)17(12)24/h4-5,10H,6-9,11H2,1-3H3/b15-10-

> <PUBCHEM_IUPAC_INCHIKEY>
DJLPNGJQYFJTID-GDNBJRDFSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
549.011732

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22Cl3N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
550.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)Cl)SC2=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)Cl)/SC2=S

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
549.011732

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8

$$$$