53384676
  -OEChem-04262413502D

 54 57  0     0  0  0  0  0  0999 V2000
    2.0000   -2.8964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -1.8031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.1645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0546    1.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    0.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    1.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    2.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    1.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -0.1940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668    2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736    3.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8681    3.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2858    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2748    4.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6925    4.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138    0.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333    3.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2884    2.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0223    0.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6672    0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4418    3.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    3.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    2.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    1.3381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    0.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2325    2.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6692    3.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8914    4.1522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3281    5.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9392    5.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  2  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 22  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 43  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  2  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 52  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53384676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
834

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABmAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgYYAAAADALB2CQwAINiAAiMAiFSEACCAABkBRgaqAGIBsgIYDKBlzGUIQhglgCIiYcYiACOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-benzoylpiperazin-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-benzoylpiperazin-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-(phenylcarbonyl)piperazin-1-yl]ethanamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20Cl2N4O3S2/c24-17-7-4-8-18(25)16(17)13-19-22(32)29(23(33)34-19)14-20(30)26-28-11-9-27(10-12-28)21(31)15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,26,30)/b19-13-

> <PUBCHEM_IUPAC_INCHIKEY>
IOIYPKGPVOANSX-UYRXBGFRSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
534.0353882

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20Cl2N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
535.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C(=O)C2=CC=CC=C2)NC(=O)CN3C(=O)C(=CC4=C(C=CC=C4Cl)Cl)SC3=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C(=O)C2=CC=CC=C2)NC(=O)CN3C(=O)/C(=C/C4=C(C=CC=C4Cl)Cl)/SC3=S

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.0353882

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
18  20  8
18  21  8
20  25  8
21  26  8
25  27  8
26  27  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$