
 CHEMBL1771083

 57 60  0  0  0  0  0  0  0  0999 V2000
    3.4341   -0.7514   -1.7865 C   0  0  0  0  0
    3.8189   -0.2060   -0.1461 S   0  0  0  0  0
    2.6785   -0.4898    0.7040 O   0  0  0  0  0
    5.1374   -0.7212    0.1805 O   0  0  0  0  0
    3.9433    1.5623   -0.2695 C   0  0  0  0  0
    5.1430    2.1931    0.0516 C   0  0  0  0  0
    5.2202    3.5906    0.0293 C   0  0  0  0  0
    4.1153    4.3839   -0.3184 C   0  0  0  0  0
    2.9211    3.7171   -0.6495 C   0  0  0  0  0
    2.8247    2.3184   -0.6188 C   0  0  0  0  0
    4.1432    5.7943   -0.3181 N   0  0  0  0  0
    4.0488    6.3656   -1.6746 C   0  0  0  0  0
    3.8531    7.8843   -1.6027 C   0  0  0  0  0
    4.9498    8.5914   -0.7769 C   0  0  0  0  0
    4.9176    7.9403    0.6225 C   0  0  0  0  0
    5.1439    6.4282    0.5574 C   0  0  0  0  0
    6.3665    8.5593   -1.4439 C   0  0  0  0  0
    6.3973    9.1274   -2.8770 C   0  0  0  0  0
    6.2374   10.6485   -2.9148 C   0  0  0  0  0
    7.2915   11.2685   -2.1013 N   0  0  0  0  0
    7.3021   10.8298   -0.6966 C   0  0  0  0  0
    7.4498    9.3058   -0.6334 C   0  0  0  0  0
    7.3795   12.6694   -2.2437 C   0  0  0  0  0
    7.5366   13.2369   -3.5123 C   0  0  0  0  0
    7.6355   14.6205   -3.6590 C   0  0  0  0  0
    7.6017   15.4223   -2.5313 C   0  0  0  0  0
    7.4750   14.7977   -1.3059 C   0  0  0  0  0
    7.3641   13.4587   -1.1456 N   0  0  0  0  0
    4.2160   -0.4174   -2.4706 H   0  0  0  0  0
    2.4598   -0.3577   -2.0817 H   0  0  0  0  0
    3.3966   -1.8437   -1.7747 H   0  0  0  0  0
    6.0183    1.6173    0.3450 H   0  0  0  0  0
    6.1725    4.0405    0.2930 H   0  0  0  0  0
    2.0328    4.2994   -0.8865 H   0  0  0  0  0
    1.8698    1.8442   -0.8308 H   0  0  0  0  0
    3.1930    5.9478   -2.2187 H   0  0  0  0  0
    4.9499    6.1240   -2.2513 H   0  0  0  0  0
    3.7778    8.3021   -2.6107 H   0  0  0  0  0
    2.8816    8.0871   -1.1302 H   0  0  0  0  0
    4.6464    9.6387   -0.6589 H   0  0  0  0  0
    5.6477    8.3979    1.2959 H   0  0  0  0  0
    3.9354    8.1311    1.0764 H   0  0  0  0  0
    6.1615    6.2268    0.2054 H   0  0  0  0  0
    5.0552    6.0269    1.5748 H   0  0  0  0  0
    6.6872    7.5136   -1.5165 H   0  0  0  0  0
    5.6470    8.6545   -3.5161 H   0  0  0  0  0
    7.3675    8.8709   -3.3256 H   0  0  0  0  0
    6.3006   10.9489   -3.9660 H   0  0  0  0  0
    5.2460   10.9443   -2.5505 H   0  0  0  0  0
    8.1574   11.2632   -0.1618 H   0  0  0  0  0
    6.3859   11.1431   -0.1803 H   0  0  0  0  0
    8.4317    9.0385   -1.0487 H   0  0  0  0  0
    7.4738    8.9779    0.4094 H   0  0  0  0  0
    7.6124   12.6101   -4.3935 H   0  0  0  0  0
    7.7515   15.0584   -4.6458 H   0  0  0  0  0
    7.6843   16.5003   -2.6025 H   0  0  0  0  0
    7.4611   15.3730   -0.3850 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
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 14 15  1  0  0  0
 14 17  1  0  0  0
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 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 27 28  2  0  0  0
 27 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771083

>  <PubChem CID>
54583893

>  <Formula>
C22H29N3O2S

>  <Molecular Weight>
399.553000

>  <IUPAC Name>
2-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]pyridine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=C(C=C1)N2CCC(CC2)C3CCN(CC3)C4=CC=CC=N4

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=C(C=C1)N2CCC(CC2)C3CCN(CC3)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C22H29N3O2S/c1-28(26,27)21-7-5-20(6-8-21)24-14-9-18(10-15-24)19-11-16-25(17-12-19)22-4-2-3-13-23-22/h2-8,13,18-19H,9-12,14-17H2,1H3

>  <InChI Key>
DHWMMRYZGBZJHY-UHFFFAOYSA-N

