55722723
  -OEChem-05122415472D

 54 57  0     1  0  0  0  0  0999 V2000
   10.2114   -0.2021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.1966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2114   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    0.7979    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6133    1.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    1.2979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3454    2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774    2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774   -2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333    2.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348    2.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6099    3.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8129    3.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2895    0.7153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6880    1.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6880    2.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2895    2.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133    1.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6144   -1.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084   -1.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6144   -3.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084   -3.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -3.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -0.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -0.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    2.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    3.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    2.9499    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 30  1  0  0  0  0
  6 16  2  0  0  0  0
  7 27  1  0  0  0  0
  7 32  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 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
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  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
 15 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 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
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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>
55722723

> <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>
AAADceB7OQBgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwQQQAAADCzF3g6zl5LIFAqsAyVydHDC+LlhKjkJiD2+LJiMZrKkuTuUMChu0ROIqCeYyKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
UOWJDWXDHZAVET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
475.10357670

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22FN3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
475.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)F)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)F)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4

> <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

$$$$