
 CHEMBL126883

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.0771   -0.0503    0.4479 C   0  0  0  0  0
    2.2464    0.1180   -0.5028 C   0  0  0  0  0
    2.6974    1.4800   -0.4861 O   0  0  0  0  0
    3.7025    1.7700    0.3914 C   0  0  0  0  0
    4.2089    0.9550    1.1549 O   0  0  0  0  0
    4.0578    3.2813    0.3567 C   0  0  0  0  0
    4.1656    3.6920   -1.1455 C   0  0  0  0  0
    4.9208    4.9999   -1.3898 C   0  0  0  0  0
    6.2439    4.8717   -0.7656 N   0  0  0  0  0
    6.1517    4.7556    0.6999 C   0  0  0  0  0
    5.4689    3.4293    1.0126 C   0  0  0  0  0
    7.5519    5.7051   -1.4367 S   0  0  0  0  0
    8.7589    5.2296   -0.7946 O   0  0  0  0  0
    7.4222    5.6682   -2.8789 O   0  0  0  0  0
    7.3012    7.3856   -0.9152 C   0  0  0  0  0
    7.9082    7.8357    0.2608 C   0  0  0  0  0
    7.7911    9.1758    0.6293 C   0  0  0  0  0
    7.0763   10.0731   -0.1757 C   0  0  0  0  0
    6.4925    9.6147   -1.3647 C   0  0  0  0  0
    6.6046    8.2730   -1.7387 C   0  0  0  0  0
    7.0053   11.5233    0.2056 C   0  0  0  0  0
    2.9845    4.0302    1.1776 C   0  0  0  0  0
    2.1398    5.0111    0.6340 C   0  0  0  0  0
    1.1379    5.6133    1.4042 C   0  0  0  0  0
    0.9504    5.2422    2.7313 C   0  0  0  0  0
    1.7674    4.2692    3.2931 C   0  0  0  0  0
    2.7708    3.6723    2.5264 C   0  0  0  0  0
    0.6936   -1.0741    0.4133 H   0  0  0  0  0
    0.2666    0.6380    0.1859 H   0  0  0  0  0
    1.3715    0.1804    1.4766 H   0  0  0  0  0
    1.9249   -0.1003   -1.5267 H   0  0  0  0  0
    3.0560   -0.5818   -0.2656 H   0  0  0  0  0
    3.1792    3.7448   -1.6220 H   0  0  0  0  0
    4.7052    2.8985   -1.6848 H   0  0  0  0  0
    5.0049    5.1473   -2.4710 H   0  0  0  0  0
    4.3902    5.8646   -0.9801 H   0  0  0  0  0
    7.1457    4.7525    1.1570 H   0  0  0  0  0
    5.5927    5.5996    1.1199 H   0  0  0  0  0
    6.1221    2.6267    0.6397 H   0  0  0  0  0
    5.4318    3.2974    2.0999 H   0  0  0  0  0
    8.4933    7.1584    0.8795 H   0  0  0  0  0
    8.2786    9.5232    1.5381 H   0  0  0  0  0
    5.9632   10.3057   -2.0180 H   0  0  0  0  0
    6.1730    7.9383   -2.6790 H   0  0  0  0  0
    6.2169   12.0428   -0.3485 H   0  0  0  0  0
    7.9604   12.0133   -0.0088 H   0  0  0  0  0
    6.7808   11.6278    1.2722 H   0  0  0  0  0
    2.2124    5.3224   -0.4032 H   0  0  0  0  0
    0.4905    6.3650    0.9583 H   0  0  0  0  0
    0.1620    5.7007    3.3220 H   0  0  0  0  0
    1.6171    3.9603    4.3246 H   0  0  0  0  0
    3.3696    2.8922    2.9969 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 15  1  0  0  0
 12 14  2  0  0  0
 12 13  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL126883

>  <PubChem CID>
10452813

>  <Formula>
C21H25NO4S

>  <Molecular Weight>
387.494000

>  <IUPAC Name>
ethyl 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1(CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3

>  <Isomeric SMILES>
CCOC(=O)C1(CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H25NO4S/c1-3-26-20(23)21(18-7-5-4-6-8-18)13-15-22(16-14-21)27(24,25)19-11-9-17(2)10-12-19/h4-12H,3,13-16H2,1-2H3

>  <InChI Key>
DLMIXKIRUDXSFI-UHFFFAOYSA-N

