53347890
  -OEChem-04172422242D

 54 57  0     1  0  0  0  0  0999 V2000
   11.6127   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    0.0055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6127   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.0146    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350    1.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7466    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0112    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2141    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0893    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0893    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0156   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0156   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137   -0.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357   -0.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    2.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    2.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -0.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.0917    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 21  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  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 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>
53347890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
742

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-1-(3-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-piperidinecarboxamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-1-(3-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)thiazol-2-yl]pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22FN3O4S2/c1-30-17-10-8-15(9-11-17)19-14-31-22(24-19)25-21(27)20-7-2-3-12-26(20)32(28,29)18-6-4-5-16(23)13-18/h4-6,8-11,13-14,20H,2-3,7,12H2,1H3,(H,24,25,27)/t20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LGOFGFAWDWWMFQ-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=CC(=C4)F

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

$$$$