55719515
  -OEChem-04262415572D

 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
    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
    5.4641   -4.7215    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
    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
    6.3301   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2215    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
    2.8660   -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
    8.9638    4.7035    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
    2.0000   -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
    6.9407   -1.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.3291   -2.9115    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
    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
    4.8441   -5.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -5.7215    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
    2.0000   -6.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5695    4.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061    6.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6172    6.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 42  1  0  0  0  0
  8 17  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 31  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
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 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55719515

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQAAAADQzF3gazl5PIFAisAyVydACC+KllKjkJiDU+LNiMJ7KkvRuEMSht1xeIqae+6JyOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,5-dimethoxybenzoyl)-N-(4-phenylthiazol-2-yl)piperidine-4-carboxamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,5-dimethoxybenzoyl)-N-(4-phenylthiazol-2-yl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3O4S/c1-30-19-12-18(13-20(14-19)31-2)23(29)27-10-8-17(9-11-27)22(28)26-24-25-21(15-32-24)16-6-4-3-5-7-16/h3-7,12-15,17H,8-11H2,1-2H3,(H,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
GTJHAHAOFOCUTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
451.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
451.5

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

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.15657746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  17  8
1  24  8
16  18  8
16  19  8
18  21  8
19  20  8
20  22  8
21  22  8
23  24  8
25  26  8
25  27  8
26  30  8
27  31  8
30  32  8
31  32  8
8  17  8
8  23  8

$$$$