53301887
  -OEChem-05112416102D

 43 45  0     0  0  0  0  0  0999 V2000
    5.4641   -1.8783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8783    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
    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
   10.4723    3.0693    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
    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
    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
    4.5981   -2.3783    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   -3.3783    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
    3.7320   -3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9863    2.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9030    3.5153    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
    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
    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
    2.3291   -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 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABmAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgYYAAAADALB2CQwAINiAAiMAiFSEACCAABgBRgaqACIAsgIYCKBkzCUIAAglgCIiYcQgAAOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-N-(1-piperidinyl)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>-piperidin-1-ylacetamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17Cl2N3O2S2/c18-12-5-4-6-13(19)11(12)9-14-16(24)22(17(25)26-14)10-15(23)20-21-7-2-1-3-8-21/h4-6,9H,1-3,7-8,10H2,(H,20,23)/b14-9-

> <PUBCHEM_IUPAC_INCHIKEY>
ATHFQRULNHQYKW-ZROIWOOFSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
429.0139245

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17Cl2N3O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC=C3Cl)Cl)SC2=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC=C3Cl)Cl)/SC2=S

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.0139245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$