53362002
  -OEChem-04182415542D

 48 50  0     0  0  0  0  0  0999 V2000
    6.3301   -1.8783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.7851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -0.1464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.7444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3783    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.0123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5358    1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3383    3.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    2.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    2.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    0.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9371    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316    2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3329    3.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544    3.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3798    1.7794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080    1.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3078    4.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    4.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    1.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5332    2.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3977    2.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9495    3.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2681    3.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9904    3.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968    2.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    1.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 30  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 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 29  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  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  2  0  0  0  0
 28 47  1  0  0  0  0
 30 31  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53362002

> <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>
AAADceB7sYBmAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHwYYAAAADALB2DQyAINiAAiMAiFSEACCAABgBRgaqkCIAsgIYCKBEjCQIAAglgCIiYcAgIAOhAAAIAARAAQIAABAACIACAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5Z)-5-[[2,3-dichloro-6-(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-[[2,3-dichloro-6-(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-[[2,3-dichloro-6-(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-[[2,3-bis(chloranyl)-6-(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-[2,3-dichloro-6-(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)8-10-11(18(21,22)23)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3,(H,24,28)/b13-8-

> <PUBCHEM_IUPAC_INCHIKEY>
YVSGURRDUUXPAR-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)Cl)C(F)(F)F)SC2=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)C(F)(F)F)/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  27  8
26  28  8
27  30  8
28  31  8
30  31  8

$$$$