53347902
  -OEChem-05042408362D

 57 60  0     1  0  0  0  0  0999 V2000
    9.1682    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.9067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    1.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5702    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3022    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7697    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5712   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5712   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5482   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7882   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    1.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -1.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -2.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -1.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -2.8445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -4.0778    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 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 19  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  1  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 50  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 51  1  0  0  0  0
 28 30  2  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 31  1  0  0  0  0
 30 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
728

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADCzF3gazl5LIFAqsAyVydHDC+LlhKjkJiD2+LJiMZrKkuTuUMChs0ROIqCeY2IMOMAAAAAAAAABgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O4S2/c1-16-6-12-19(13-7-16)32(28,29)26-14-4-3-5-21(26)22(27)25-23-24-20(15-31-23)17-8-10-18(30-2)11-9-17/h6-13,15,21H,3-5,14H2,1-2H3,(H,24,25,27)/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OXQNLLVUVDAEHC-OAQYLSRUSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
471.12864863

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
471.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.12864863

> <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  15  5
16  17  8
16  18  8
17  20  8
18  21  8
2  19  8
2  25  8
20  22  8
21  22  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
9  19  8
9  24  8

$$$$