53338912
  -OEChem-05142408422D

 57 59  0     0  0  0  0  0  0999 V2000
    5.4641   -2.5324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5324    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
   12.8681    3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.7636    4.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9726    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7320   -1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5324    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
    2.8660   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -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
   12.3560    2.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.1951   -1.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1524    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 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  2  0  0  0  0
  8 24  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 42  1  0  0  0  0
 12 23  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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  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 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53338912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABmAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgYYAAAADEbB2CQyCINiBAiMAiFSGACCAABgBRgaqACIAsgIYCKBEzCYIAAglgCIiYcAgAAOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24Cl2N4O4S2/c1-21(2,3)31-19(30)25-7-9-26(10-8-25)24-17(28)12-27-18(29)16(33-20(27)32)11-13-14(22)5-4-6-15(13)23/h4-6,11H,7-10,12H2,1-3H3,(H,24,28)/b16-11-

> <PUBCHEM_IUPAC_INCHIKEY>
WIQFHHBWYAKQFA-WJDWOHSUSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
530.0616030

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24Cl2N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
531.5

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

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
530.0616030

> <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

$$$$