16472291
  -OEChem-05142409502D

 52 55  0     0  0  0  0  0  0999 V2000
    9.0436   -1.5830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205    3.0048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404   -3.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -2.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526    2.0048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526    0.0048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616   -1.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -4.4384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9865    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9865    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9865    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3526   -2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9865    4.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    4.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3526   -2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526    5.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648   -3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703   -3.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1825   -4.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880   -3.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -3.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745    2.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760    1.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3292    1.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    2.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760    0.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745   -0.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306   -0.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3292    0.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2555    3.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4496    4.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2555    4.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526    5.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0170   -3.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280   -1.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346   -4.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168   -1.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235   -4.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -4.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -4.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688   -5.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  2  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  8 21  1  0  0  0  0
  9 31  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
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 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16472291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
730

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHwQQAAAADAzh2A4xxoNABAioAiVSdAKCGAFhIhAJiABObMgOZiLEuZ+XOCjk0BHI6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(Z)-[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-thiazol-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(Z)-[2-[4-(2-fluorophenyl)-1-piperazinyl]-4-oxo-5-thiazolylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>Z</I>)-[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(Z)-[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(Z)-[2-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-1,3-thiazol-5-ylidene]methyl]phenoxy]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(Z)-[2-[4-(2-fluorophenyl)piperazino]-4-keto-2-thiazolin-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21FN4O3S/c23-17-3-1-2-4-18(17)26-9-11-27(12-10-26)22-25-21(29)19(31-22)13-15-5-7-16(8-6-15)30-14-20(24)28/h1-8,13H,9-12,14H2,(H2,24,28)/b19-13-

> <PUBCHEM_IUPAC_INCHIKEY>
SPFAUDNBEFGBAU-UYRXBGFRSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
440.13183988

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21FN4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=CC=C2F)C3=NC(=O)C(=CC4=CC=C(C=C4)OCC(=O)N)S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=CC=C2F)C3=NC(=O)/C(=C/C4=CC=C(C=C4)OCC(=O)N)/S3

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.13183988

> <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>
14  16  8
14  17  8
16  19  8
17  20  8
19  22  8
20  22  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$