53488275
  -OEChem-05221304282D

 57 60  0     1  0  0  0  0  0999 V2000
    9.1682    0.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.8873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    1.4806    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5702    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    0.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.9806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3022    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    2.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    3.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7697    3.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449    2.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5712   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5712   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -3.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262   -1.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7462   -3.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -1.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -2.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -1.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -2.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -4.0972    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 20  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 20  1  0  0  0  0
  8 42  1  0  0  0  0
  9 20  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  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  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>
53488275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADCzF3gazl5LIFAqsAyVydHDC+LlhKjkJiD2+LJiMZrKkuTuUMChs0ROIqCeY2IMOIAAAgAAAAABAAAEAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O4S2/c1-16-6-5-7-19(14-16)32(28,29)26-13-4-3-8-21(26)22(27)25-23-24-20(15-31-23)17-9-11-18(30-2)12-10-17/h5-7,9-12,14-15,21H,3-4,8,13H2,1-2H3,(H,24,25,27)/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GHFNEDCFRFXUPC-OAQYLSRUSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
471.128648

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
471.5923

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=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>
471.128648

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  5
16  17  8
16  18  8
17  19  8
18  21  8
19  22  8
2  20  8
2  25  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  20  8
9  24  8

$$$$