53257011
  -OEChem-04242419332D

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    2.0000   -2.7396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -1.6464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.0077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -0.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    1.8944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    3.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7090    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    1.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    1.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400    1.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848    1.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    2.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490    2.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9079    3.9954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    5.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    5.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  2  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53257011

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABmAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgYQAAAADArB3iQ8gJPIEAisAzV3VACCgCBxBzgI2KC4ZtgIYOLBk7GUIAhglgDIyYcQgAAOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13Cl2N3O2S2/c19-13-5-3-6-14(20)12(13)8-15-17(25)23(18(26)27-15)10-16(24)22-9-11-4-1-2-7-21-11/h1-8H,9-10H2,(H,22,24)/b15-8-

> <PUBCHEM_IUPAC_INCHIKEY>
IBKYMFLGEMTPDH-NVNXTCNLSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
436.9826244

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13Cl2N3O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
438.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)CNC(=O)CN2C(=O)C(=CC3=C(C=CC=C3Cl)Cl)SC2=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)CNC(=O)CN2C(=O)/C(=C/C3=C(C=CC=C3Cl)Cl)/SC2=S

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.9826244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
17  19  8
17  20  8
18  21  8
19  22  8
20  23  8
21  25  8
22  24  8
23  24  8
25  27  8
26  27  8
9  18  8
9  26  8

$$$$