6299659
  -OEChem-04252410272D

 51 54  0     0  0  0  0  0  0999 V2000
    5.2623   -0.7436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    3.8442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -2.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -4.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    2.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    0.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804   -0.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714   -0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    2.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    2.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    2.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494    2.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    1.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    0.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494    0.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    1.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743    4.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    5.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743    5.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    6.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.9840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -3.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895   -4.4847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -5.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -6.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -6.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934   -5.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  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
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6299659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHwQAAAAADAzh2A4zxoMABAioAiVSdACCGAFhIhAJiAAObMgMZiLEuZuWOCjkwBHI6YeQwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-5-[(2-ethoxyphenyl)methylene]-2-[4-(2-fluorophenyl)piperazin-1-yl]thiazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)-1-piperazinyl]-4-thiazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-5-[(2-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_NAME>
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-5-(2-ethoxybenzylidene)-2-[4-(2-fluorophenyl)piperazino]-2-thiazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22FN3O2S/c1-2-28-19-10-6-3-7-16(19)15-20-21(27)24-22(29-20)26-13-11-25(12-14-26)18-9-5-4-8-17(18)23/h3-10,15H,2,11-14H2,1H3/b20-15-

> <PUBCHEM_IUPAC_INCHIKEY>
RQUPPXJGYZFPER-HKWRFOASSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
411.14167629

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22FN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1C=C2C(=O)N=C(S2)N3CCN(CC3)C4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1/C=C\2/C(=O)N=C(S2)N3CCN(CC3)C4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
70.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.14167629

> <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>
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>
12  14  8
12  15  8
14  17  8
15  18  8
17  20  8
18  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$