55719191
  -OEChem-05102422362D

 57 60  0     0  0  0  0  0  0999 V2000
    8.9757    1.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9474    5.0170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    2.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5461    3.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9528    4.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3705    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3651    5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8626    0.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -5.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615    2.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    3.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3472    4.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0061    6.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
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  4 16  2  0  0  0  0
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  5 29  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
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  7 14  1  0  0  0  0
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 27 31  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55719191

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwQQAAAADQzF3g6zl5PIFAisAyVydACC+KllKjkJiDU+LNiMJ7KkvRuEMSht1xeIqae+6JyOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,5-dimethoxybenzoyl)-N-[4-(3-fluorophenyl)thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3,5-dimethoxyphenyl)-oxomethyl]-N-[4-(3-fluorophenyl)-2-thiazolyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,5-dimethoxybenzoyl)-<I>N</I>-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(3,5-dimethoxybenzoyl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,5-dimethoxyphenyl)carbonyl-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,5-dimethoxybenzoyl)-N-[4-(3-fluorophenyl)thiazol-2-yl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24FN3O4S/c1-31-19-11-17(12-20(13-19)32-2)23(30)28-8-6-15(7-9-28)22(29)27-24-26-21(14-33-24)16-4-3-5-18(25)10-16/h3-5,10-15H,6-9H2,1-2H3,(H,26,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
GCLIHOLSOKKGKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
469.14715559

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24FN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
469.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)C(=O)N2CCC(CC2)C(=O)NC3=NC(=CS3)C4=CC(=CC=C4)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)C(=O)N2CCC(CC2)C(=O)NC3=NC(=CS3)C4=CC(=CC=C4)F)OC

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.14715559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1  18  8
1  25  8
17  19  8
17  20  8
19  22  8
20  21  8
21  23  8
22  23  8
24  25  8
26  27  8
26  28  8
27  31  8
28  32  8
31  33  8
32  33  8
9  18  8
9  24  8

$$$$