55777019
  -OEChem-05102410402D

 47 49  0     1  0  0  0  0  0999 V2000
   10.0303   -0.6183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -0.6128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.0815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0303   -0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303   -0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    0.3817    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4323    0.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    0.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    0.8817    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1643    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    0.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9523    2.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    1.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4289    2.8567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6318    2.8567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1084    0.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5069    0.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5069    1.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1084    2.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103   -1.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -2.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503   -1.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    1.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -1.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    1.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -2.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -2.7462    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 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 25  1  0  0  0  0
  6 16  2  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 40  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55777019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBgAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHwQQQAAADCzF3g6zl5LIFAqsAyVydHCC+KlhKjkJiDW+LJiMZrKkuTuUMChu0ROIqCeYyKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(5-fluoro-2-methoxy-phenyl)thiazol-2-yl]-1-methylsulfonyl-piperidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(5-fluoro-2-methoxyphenyl)-2-thiazolyl]-1-methylsulfonyl-2-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpiperidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpiperidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(5-fluoranyl-2-methoxy-phenyl)-1,3-thiazol-2-yl]-1-methylsulfonyl-piperidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(5-fluoro-2-methoxy-phenyl)thiazol-2-yl]-1-mesyl-pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20FN3O4S2/c1-25-15-7-6-11(18)9-12(15)13-10-26-17(19-13)20-16(22)14-5-3-4-8-21(14)27(2,23)24/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,19,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
POLQBABTYZAVFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
413.08792664

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20FN3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)F)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)F)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.08792664

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  18  8
10  19  8
11  16  3
19  20  8
2  18  8
2  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$