25162066
  -OEChem-04262420562D

 61 64  0     1  0  0  0  0  0999 V2000
    6.4347    5.0230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.9715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    6.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    7.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    7.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    6.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0285    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2437    3.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903    8.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621    8.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    6.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6515    7.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    8.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    8.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708    5.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4156    6.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178    7.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011    6.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    4.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 29  2  0  0  0  0
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  6 14  1  0  0  0  0
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  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 48  1  0  0  0  0
  9 22  1  0  0  0  0
  9 29  1  0  0  0  0
  9 57  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
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 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 23  2  0  0  0  0
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 21 49  1  0  0  0  0
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 23 27  1  0  0  0  0
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 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
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 26 31  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 34  2  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25162066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHwQQAAAADAjF2AyxwIPAAAioAiVSdACCEAFlAhAJiIEIZMgIIDLgnZGEIQhglgDIyYcdiYCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(4-fluorophenyl)ethyl]-4-[[2-[4-oxo-2-(1-piperidyl)thiazol-5-yl]acetyl]amino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(4-fluorophenyl)ethyl]-4-[[1-oxo-2-[4-oxo-2-(1-piperidinyl)-5-thiazolyl]ethyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4-fluorophenyl)ethyl]-4-[2-(4-oxidanylidene-2-piperidin-1-yl-1,3-thiazol-5-yl)ethanoylamino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-keto-2-piperidino-2-thiazolin-5-yl)acetyl]amino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27FN4O3S/c26-19-8-4-17(5-9-19)12-13-27-23(32)18-6-10-20(11-7-18)28-22(31)16-21-24(33)29-25(34-21)30-14-2-1-3-15-30/h4-11,21H,1-3,12-16H2,(H,27,32)(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
BNGSVQUDLUIISE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
482.17879007

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27FN4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
482.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2=NC(=O)C(S2)CC(=O)NC3=CC=C(C=C3)C(=O)NCCC4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2=NC(=O)C(S2)CC(=O)NC3=CC=C(C=C3)C(=O)NCCC4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.17879007

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
16  18  3
20  23  8
20  24  8
23  27  8
24  28  8
25  27  8
25  28  8
26  30  8
26  31  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$