54579799
  -OEChem-04182406472D

 44 45  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
    8.6078   -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
    9.1094    3.8833    0.0000 H   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
   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 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 20  2  0  0  0  0
  7 17  2  0  0  0  0
  8 19  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  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 17  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  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 18  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  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 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  CHG  2   1  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
54579799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABnAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgYYAAAADALB2CQwAIPiAAiMAiFSEACCAABgBRgaqsCIAsgIYCKBEjCQIAAglgCIiYcAgAAOAAAQIACBAAQAACBAAQIACAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15Cl3N4O2S2.ClH/c17-10-1-2-11(18)14(19)9(10)7-12-15(25)23(16(26)27-12)8-13(24)21-22-5-3-20-4-6-22;/h1-2,7,20H,3-6,8H2,(H,21,24);1H/b12-7-;

> <PUBCHEM_IUPAC_INCHIKEY>
XGHMKBKNRSYRBP-OZLKFZLXSA-N

> <PUBCHEM_EXACT_MASS>
501.943929

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16Cl4N4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
502.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC[NH2+]1)NC(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)Cl)SC2=S.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC[NH2+]1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)Cl)/SC2=S.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.946879

> <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  9  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

$$$$