53347924
  -OEChem-04242420532D

 58 61  0     1  0  0  0  0  0999 V2000
   11.4316   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630    0.0055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4316   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.8335    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540    1.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5656    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5656    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2976    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2976    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5656   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2976   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5656   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2976   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5656    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3535    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9550    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8301    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5097    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9082    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9082    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5097    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8335    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8346   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8346   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326   -0.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2966   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    2.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -0.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    2.3526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -0.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    2.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    2.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.7431    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  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
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  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 43  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 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  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
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  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 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347924

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADCzF3gazl5LIFAqsAyVydHDC+LlhKjkJiD++LJiMZrKkuTuUMChs0ROIqCeY2IMOIAAAAAAAIABAAAAAAABAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O5S2/c1-30-17-12-10-16(11-13-17)18-15-32-23(24-18)25-22(27)19-7-5-6-14-26(19)33(28,29)21-9-4-3-8-20(21)31-2/h3-4,8-13,15,19H,5-7,14H2,1-2H3,(H,24,25,27)/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YIFQKULQCOOZBS-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
487.12356325

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
487.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.12356325

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$