18850703
  -OEChem-05062406452D

 51 54  0     0  0  0  0  0  0999 V2000
    6.8446   -1.9571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216    2.6307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -3.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -3.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537    1.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537   -0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627   -1.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5197    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5197    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5197    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1537   -2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5197    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -3.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -4.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -2.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    1.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1303    1.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7317    1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756   -0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7317   -0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1303    0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507    4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537    5.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062   -4.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -5.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390   -4.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -2.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357   -4.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -2.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -4.8187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -3.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -4.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -4.4725    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 17  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  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 17  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 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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>
18850703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHwQAAAAADAzB2A4zxoMABAioAiVSdACCGAFhIhAJiAAObMgMZiLEuZuUMChkwBHI6QeQwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-2-[4-(2-fluorophenyl)piperazino]-5-[1-(4-methoxyphenyl)ethylidene]-2-thiazolin-4-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
IQLFKJHIUOEUDD-HKWRFOASSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
411.14167629

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22FN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C1C(=O)N=C(S1)N2CCN(CC2)C3=CC=CC=C3F)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C/1\C(=O)N=C(S1)N2CCN(CC2)C3=CC=CC=C3F)/C4=CC=C(C=C4)OC

> <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  19  8
15  20  8
19  21  8
20  21  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$