53362007
  -OEChem-05112403072D

 48 50  0     0  0  0  0  0  0999 V2000
    2.8660   -1.4453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.3521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.2866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9453    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.3113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.5793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5358    1.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3383    3.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    3.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9371    2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316    2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506    4.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3329    3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3798    2.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080    1.8883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993    4.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544    4.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    1.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5332    2.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3078    4.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    4.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3977    2.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495    3.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2681    4.2235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9904    3.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968    2.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    2.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5 31  1  0  0  0  0
  6 31  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  2  0  0  0  0
  9 21  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53362007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBmAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHwYYAAAADALB2DQyAINiAAiMAiFSEACCAABgBRgaqACIAsgIYCKBEjCQIAAglgCIiYcAgEAOBAACAACBAAAIAAQAAQIAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5Z)-5-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-N-(4-methyl-1-piperazinyl)acetamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17Cl2F3N4O2S2/c1-25-4-6-26(7-5-25)24-14(28)9-27-16(29)13(31-17(27)30)8-10-12(19)3-2-11(15(10)20)18(21,22)23/h2-3,8H,4-7,9H2,1H3,(H,24,28)/b13-8-

> <PUBCHEM_IUPAC_INCHIKEY>
KLDWKSZPURYGAY-JYRVWZFOSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
512.0122080

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17Cl2F3N4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
513.4

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.0122080

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
25  26  8
25  28  8
26  27  8
27  29  8
28  30  8
29  30  8

$$$$