53384726
  -OEChem-05082418042D

 47 49  0     0  0  0  0  0  0999 V2000
    2.0000   -1.9829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.8896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.2510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0546    2.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    0.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    1.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    2.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.6512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.7196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    3.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668    3.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138    1.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    1.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333    4.2878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2884    3.8193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6672    1.9012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4418    4.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    4.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    3.1528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    2.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    1.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4400    3.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1257    4.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3072    4.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 38  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  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 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  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 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53384726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABmAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgYYAAAADALB2CQyAINiAAiMAiFSEACCAABgBRgaqACIAsgIYCKBEzCQIAAglgCIiYcAgAAOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18Cl2N4O3S2/c1-11(25)22-5-7-23(8-6-22)21-16(26)10-24-17(27)15(29-18(24)28)9-12-13(19)3-2-4-14(12)20/h2-4,9H,5-8,10H2,1H3,(H,21,26)/b15-9-

> <PUBCHEM_IUPAC_INCHIKEY>
USNRUHDKHOVYSC-DHDCSXOGSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
472.0197382

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18Cl2N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
473.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC=C3Cl)Cl)SC2=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC=C3Cl)Cl)/SC2=S

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.0197382

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <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

$$$$