53347916
  -OEChem-05052401262D

 54 57  0     1  0  0  0  0  0999 V2000
   11.6127    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    0.5055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6127    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    1.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.0146    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350    1.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7466    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0112    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2141    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0893    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0893    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0156   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0156   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137   -0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357   -0.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    2.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    2.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    0.2711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.4083    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 23  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 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  1  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
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 47  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 48  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
 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>
53347916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwQQQAAADCzF3g6zl5LIFAqsAyVydHDC+LlhKjkJiD2+LJiMZrKkuTuUMChs0ROIqCeY2IMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-1-(4-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-1-(4-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-piperidinecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
(2R)-1-(4-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-1-(4-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-1-(4-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)thiazol-2-yl]pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22FN3O4S2/c1-30-17-9-5-15(6-10-17)19-14-31-22(24-19)25-21(27)20-4-2-3-13-26(20)32(28,29)18-11-7-16(23)8-12-18/h5-12,14,20H,2-4,13H2,1H3,(H,24,25,27)/t20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BQOBEPWVFRLATF-HXUWFJFHSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
475.10357670

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22FN3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
475.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC=C(C=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>
1

> <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>
10  20  8
10  24  8
11  16  5
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

$$$$