53488280
  -OEChem-04252404332D

 55 58  0     1  0  0  0  0  0999 V2000
    9.1682    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    2.4067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -2.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    2.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5702    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3022    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7697    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2463    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5712   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5712   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    1.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -0.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -2.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -1.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -2.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -3.5778    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 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 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  9 20  2  0  0  0  0
  9 24  1  0  0  0  0
 10 27  3  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  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  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 32  2  0  0  0  0
 30 51  1  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53488280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
823

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADCzF3gazl5LIFAq8ByVydHDi+LlhKjkJiD2+LJiM5rKkuTuUMChs0ROIqC+Y2IMOMAAAAAAAAABgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N4O4S2/c1-31-18-9-7-17(8-10-18)20-15-32-23(25-20)26-22(28)21-4-2-3-13-27(21)33(29,30)19-11-5-16(14-24)6-12-19/h5-12,15,21H,2-4,13H2,1H3,(H,25,26,28)/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IUQJFYIXPYOHPS-OAQYLSRUSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
482.10824754

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
482.6

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

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

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.10824754

> <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>
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  28  8
26  29  8
28  30  8
29  31  8
30  32  8
31  32  8
9  20  8
9  24  8

$$$$