55668631
  -OEChem-04252401162D

 54 57  0     1  0  0  0  0  0999 V2000
    8.3022   -3.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    0.8627    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    5.9170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3022   -3.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -3.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    6.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -2.2306    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5702    0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    2.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -0.7306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3022   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -4.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -4.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    5.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7008    0.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037    0.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -1.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -2.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788   -0.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3803   -0.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3803   -2.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788   -1.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071    1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052   -4.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -4.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052   -6.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -6.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -6.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    1.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    4.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    2.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    4.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    6.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    6.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    5.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 29  1  0  0  0  0
  6 16  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 42  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 21 23  2  0  0  0  0
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 22 23  1  0  0  0  0
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 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55668631

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwQQQAAADQzF3g6zl5LIFAqsAyVydHDC+LlhKjkJiD0+LJiMJrqk+RuEMChs0ROIqCeY0YMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(benzenesulfonyl)-N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(benzenesulfonyl)-N-[4-(3-fluoro-4-methoxyphenyl)-2-thiazolyl]-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(benzenesulfonyl)-<I>N</I>-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(benzenesulfonyl)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(3-fluoranyl-4-methoxy-phenyl)-1,3-thiazol-2-yl]-1-(phenylsulfonyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-besyl-N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22FN3O4S2/c1-30-20-10-9-15(12-18(20)23)19-14-31-22(24-19)25-21(27)16-6-5-11-26(13-16)32(28,29)17-7-3-2-4-8-17/h2-4,7-10,12,14,16H,5-6,11,13H2,1H3,(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZSUFZGNWPPWRNA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
475.10357670

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22FN3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
475.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCN(C3)S(=O)(=O)C4=CC=CC=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCN(C3)S(=O)(=O)C4=CC=CC=C4)F

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.10357670

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  20  8
10  24  8
11  16  3
17  18  8
17  19  8
18  21  8
19  22  8
2  20  8
2  25  8
21  23  8
22  23  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$