53384679
  -OEChem-05142420362D

 47 48  0     0  0  0  0  0  0999 V2000
    9.4739    4.3817    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1756   -1.6411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -3.6772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -2.8207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3804   -3.2819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418    0.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204   -0.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    3.3817    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.4739    1.3817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    0.3817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399    2.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078    2.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6078   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373   -2.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -4.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8383    3.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9505    2.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5519    3.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958    3.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    2.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5519    1.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9505    1.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    1.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958    1.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3877    4.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5216    4.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845    3.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199   -1.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -1.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -4.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -4.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
  7 18  2  0  0  0  0
  8 20  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
  9 30  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 18  1  0  0  0  0
 11 42  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  CHG  2   1  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
53384679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABnAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgYYAAAADALB2CQyAIPiAAiMAiFSEACCAABgBRgaqsCIAsgIYCKBEjCQIAAglgCIiYcAgAAOAAAQIACBAAQAACBAAQIACAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17Cl3N4O2S2.ClH/c1-22-4-6-23(7-5-22)21-14(25)9-24-16(26)13(28-17(24)27)8-10-11(18)2-3-12(19)15(10)20;/h2-3,8H,4-7,9H2,1H3,(H,21,25);1H/b13-8-;

> <PUBCHEM_IUPAC_INCHIKEY>
MFDCDJRTFHNTBD-MGAWDJABSA-N

> <PUBCHEM_EXACT_MASS>
515.959579

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18Cl4N4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
516.3

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
513.962529

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  9  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$