53495083
  -OEChem-04262400152D

 57 59  0     0  0  0  0  0  0999 V2000
    2.0000   -2.5324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -1.4391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.8005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736    3.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0546    1.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    0.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    2.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    3.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    3.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668    2.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0820    1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8626    3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0875    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -4.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223    0.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6672    1.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4418    3.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    3.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138    1.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    0.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333    3.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2884    3.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    2.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9274    3.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4792    3.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7978    4.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3802    4.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6988    5.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    4.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0374    1.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5892    2.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    1.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    1.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 26  2  0  0  0  0
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  6 19  1  0  0  0  0
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  8 20  2  0  0  0  0
  9 25  2  0  0  0  0
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 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 43  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
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 17 41  1  0  0  0  0
 17 42  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 24  1  0  0  0  0
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 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
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 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53495083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
861

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABmAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgYYAAAADEbB2CQyCINiBAiMAiFSGACCAABgBRgaqkCIAsgIYCKBEjCYIAAglgCIiYcAgAAOAAAQIACBAAQAACBAAQIACAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23Cl3N4O4S2/c1-21(2,3)32-19(31)26-6-8-27(9-7-26)25-16(29)11-28-18(30)15(34-20(28)33)10-12-13(22)4-5-14(23)17(12)24/h4-5,10H,6-9,11H2,1-3H3,(H,25,29)/b15-10-

> <PUBCHEM_IUPAC_INCHIKEY>
YZZBBUPYSAWYOU-GDNBJRDFSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
564.022631

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23Cl3N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
565.9

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

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

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.022631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$