53362017
  -OEChem-05072417232D

 45 47  0     0  0  0  0  0  0999 V2000
    2.0000   -1.8783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.7851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.1464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    1.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    3.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656    2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668    3.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138    1.7794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    1.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2884    3.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223    1.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6672    2.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4418    4.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    4.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5316    2.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0834    3.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4020    3.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    3.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    2.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    1.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  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 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 40  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 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
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 14 33  1  0  0  0  0
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 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  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 43  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 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53362017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABmAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgYYAAAADALB2CQyAINiAAiMAiFSEACCAABgBRgaqkCIAsgIYCKBEjCQIAAglgCIiYcAgAAOAAAQIACBAAQAACBAAQIACAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<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]acetamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17Cl3N4O2S2/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)/b13-8-

> <PUBCHEM_IUPAC_INCHIKEY>
GTHJLNHVDYJCCB-JYRVWZFOSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
477.985851

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17Cl3N4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
479.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)Cl)SC2=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)Cl)/SC2=S

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.985851

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <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

$$$$