53362019
  -OEChem-04192410212D

 45 47  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
    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
    2.0000   -1.8783    0.0000 F   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
   10.4723    3.0693    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
    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
    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
    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 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4 24  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 39  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
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 11 28  1  0  0  0  0
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 17 41  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53362019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBkAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHwYYAAAADALB2CwyAINiAAiMAiFSEACCAABgBRgaqACIAsgIYCKBEzCQIAAglgCIiYcAgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18ClFN4O2S2/c1-21-5-7-22(8-6-21)20-15(24)10-23-16(25)14(27-17(23)26)9-11-12(18)3-2-4-13(11)19/h2-4,9H,5-8,10H2,1H3,(H,20,24)/b14-9-

> <PUBCHEM_IUPAC_INCHIKEY>
ALFHUFWGHFMNGK-ZROIWOOFSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
428.0543740

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18ClFN4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.9

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.0543740

> <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>
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$