4126818
  -OEChem-05241312052D

 48 50  0     0  0  0  0  0  0999 V2000
    5.0981   -0.3904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.6505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -5.7953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.0633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -1.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    4.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    4.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    2.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    5.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    5.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    5.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188    4.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885    3.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333    4.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    3.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    2.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760    0.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    0.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    5.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084    6.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    6.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    4.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907    5.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    5.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 24  2  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 23  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  3  0  0  0
 18 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4126818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwQAAAAADAjB2BQywIMAAAiMAiVSUACCAABhAhgIiAAIZMgIICLAkZGEIAhghADIyYcQgAAOCAAAQAAAAAAQAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[4-(diethylamino)phenyl]methylene]-2-thioxo-3-[3-(trifluoromethyl)phenyl]thiazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-4-thiazolidinone

> <PUBCHEM_IUPAC_NAME>
5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-(diethylamino)benzylidene]-2-thioxo-3-[3-(trifluoromethyl)phenyl]thiazolidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19F3N2OS2/c1-3-25(4-2)16-10-8-14(9-11-16)12-18-19(27)26(20(28)29-18)17-7-5-6-15(13-17)21(22,23)24/h5-13H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SSRTYUWOWSPNHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
436.08909

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19F3N2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
436.51357

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)C3=CC=CC(=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)C3=CC=CC(=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.08909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
13  15  8
14  16  8
17  23  8
17  26  8
18  19  1
23  25  8
25  27  8
26  28  8
27  28  8
9  13  8
9  14  8

$$$$