56596526
  -OEChem-04162416402D

 58 61  0     1  0  0  0  0  0999 V2000
    7.1266    5.0396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -1.9463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.3077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    1.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643   -0.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534    0.1855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698   -0.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -0.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2521   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656    0.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    0.5764    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0820    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6479    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199    4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948   -1.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4230   -1.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    1.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    1.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034   -1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8482   -0.8780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6228    1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947    1.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176   -0.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    1.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    0.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7127   -0.3266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5831    0.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    3.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    1.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9243    3.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 23  2  0  0  0  0
  7 18  2  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 11 46  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  2  0  0  0  0
 26 53  1  0  0  0  0
 27 31  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56596526

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABnAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgYYAAAADCrB2CQyAINiAAiMAiFSEACCAABgBRgaqkGIAsgIYDKBkzGUIAAglgCIiYcYiICOBAAQIACBAAQIACBAAQIACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-chlorophenyl)-N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene]thiazolidin-3-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-chlorophenyl)-N-(4-methyl-1-piperazinyl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-3-thiazolidinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-chlorophenyl)-<I>N</I>-(4-methylpiperazin-1-yl)-2-[(5<I>Z</I>)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(4-chlorophenyl)-N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-chlorophenyl)-N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-chlorophenyl)-2-[(5Z)-4-keto-2-thioxo-5-(2,3,6-trichlorobenzylidene)thiazolidin-3-yl]-N-(4-methylpiperazino)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22Cl4N4O2S2/c1-30-8-10-31(11-9-30)29-22(33)19(12-14-2-4-15(25)5-3-14)32-23(34)20(36-24(32)35)13-16-17(26)6-7-18(27)21(16)28/h2-7,13,19H,8-12H2,1H3,(H,29,33)/b20-13-

> <PUBCHEM_IUPAC_INCHIKEY>
QPGCZDABAIGMHN-MOSHPQCFSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
603.990879

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22Cl4N4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
604.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)NC(=O)C(CC2=CC=C(C=C2)Cl)N3C(=O)C(=CC4=C(C=CC(=C4Cl)Cl)Cl)SC3=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)NC(=O)C(CC2=CC=C(C=C2)Cl)N3C(=O)/C(=C/C4=C(C=CC(=C4Cl)Cl)Cl)/SC3=S

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
601.993829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  19  3
21  25  8
21  26  8
25  28  8
26  29  8
28  30  8
29  30  8
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8

$$$$