55965901
  -OEChem-04272401052D

 56 58  0     1  0  0  0  0  0999 V2000
   10.2114   -0.4521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.4466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2114   -0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114   -0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793   -0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    0.5479    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.6133    1.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    0.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    1.0479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3454    2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774    1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774    2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774   -1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774   -2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    0.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333    2.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348    1.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2895    0.4653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6880    1.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6099    3.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8129    3.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6880    1.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2895    2.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008   -1.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9993   -2.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6880   -2.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2895   -1.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133    1.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4574   -2.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774   -3.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6974   -2.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -1.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -1.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -1.5619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    3.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    3.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    2.6999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  5 16  2  0  0  0  0
  6 23  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 43  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55965901

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQQAAADCzF3gazl5LIFAqsAyVydHDC+KlhKjkJiDW+LJiMZrKkuTuUMChu0ROIqCeYyOAOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(2-methoxy-5-methylphenyl)-2-thiazolyl]-1-propylsulfonyl-2-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-1-propylsulfonylpiperidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-1-propylsulfonylpiperidine-2-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O4S2/c1-4-11-29(25,26)23-10-6-5-7-17(23)19(24)22-20-21-16(13-28-20)15-12-14(2)8-9-18(15)27-3/h8-9,12-13,17H,4-7,10-11H2,1-3H3,(H,21,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
XCHDMMVWQZTEJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
437.14429870

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
437.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCS(=O)(=O)N1CCCCC1C(=O)NC2=NC(=CS2)C3=C(C=CC(=C3)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCS(=O)(=O)N1CCCCC1C(=O)NC2=NC(=CS2)C3=C(C=CC(=C3)C)OC

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.14429870

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  16  3
2  19  8
2  21  8
20  21  8
22  23  8
22  24  8
23  26  8
24  25  8
25  27  8
26  27  8
9  19  8
9  20  8

$$$$