53308605
  -OEChem-04252413262D

 47 48  0     0  0  0  0  0  0999 V2000
    8.4793    4.3817    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.6411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.6772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -2.8207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859   -3.2819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473    0.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258   -0.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    3.3817    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4793    1.3817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    0.3817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    2.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133    2.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -2.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -4.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8438    3.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560    2.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574    3.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    3.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027    2.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574    1.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560    1.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027    1.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    1.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    4.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    4.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900    3.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163    0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254   -1.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -1.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -4.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -4.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  2  0  0  0  0
  6 17  2  0  0  0  0
  7 19  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 41  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
53308605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABmAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgYYAAAADALB2CQyAIPiAAiMAiFSEACCAABgBRgaqICIAsgIYCKBEzCQIAAglgCIiYcAgAAOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)acetamide;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-N-(4-methyl-1-piperazin-4-iumyl)acetamide;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(5<I>Z</I>)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-<I>N</I>-(4-methylpiperazin-4-ium-1-yl)acetamide;chloride

> <PUBCHEM_IUPAC_NAME>
2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)acetamide;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)ethanamide;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5Z)-5-(2,6-dichlorobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-N-(4-methylpiperazin-4-ium-1-yl)acetamide;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18Cl2N4O2S2.ClH/c1-21-5-7-22(8-6-21)20-15(24)10-23-16(25)14(27-17(23)26)9-11-12(18)3-2-4-13(11)19;/h2-4,9H,5-8,10H2,1H3,(H,20,24);1H/b14-9-;

> <PUBCHEM_IUPAC_INCHIKEY>
ZUSGQWKTGQQQBI-WQRRWHLMSA-N

> <PUBCHEM_EXACT_MASS>
480.001501

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19Cl3N4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
481.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[NH+]1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC=C3Cl)Cl)SC2=S.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[NH+]1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC=C3Cl)Cl)/SC2=S.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.001501

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  8  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$