21369724
  -OEChem-04252408122D

 51 54  0     0  0  0  0  0  0999 V2000
    7.8392   -2.5616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    5.0262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7360   -4.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    1.0262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482   -0.9738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   -2.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142    2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   -3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482   -3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604   -4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -5.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -3.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -4.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701    1.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    0.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    0.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7263    1.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716   -0.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701   -1.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7263   -1.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248   -0.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    2.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0511    2.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    3.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0511    3.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8126   -4.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236   -2.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -5.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -2.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -5.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -5.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518   -4.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -3.9915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.5432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -5.2247    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 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4 25  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  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  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>
21369724

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHwQAAAAADAzh2A4zxoMABAioAiVSdACCGAFhIhAJiAAObMgMZiLEuZuWOCjkwBHI6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
RLQQXXRMLWJCOU-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=C(C=C1)C=C2C(=O)N=C(S2)N3CCN(CC3)C4=CC=C(C=C4)F

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

> <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  26  8
24  27  8
25  26  8
25  27  8

$$$$