
 CHEMBL1771088

 57 60  0  0  0  0  0  0  0  0999 V2000
    3.3335   -0.6743    1.1902 C   0  0  0  0  0
    3.7220   -0.2141   -0.4780 S   0  0  0  0  0
    5.0427   -0.7289   -0.7912 O   0  0  0  0  0
    2.5826   -0.5367   -1.3140 O   0  0  0  0  0
    3.8437    1.5542   -0.3904 C   0  0  0  0  0
    5.0732    2.1454   -0.1076 C   0  0  0  0  0
    5.1697    3.5392   -0.0414 C   0  0  0  0  0
    4.0563    4.3625   -0.2742 C   0  0  0  0  0
    2.8328    3.7333   -0.5692 C   0  0  0  0  0
    2.7199    2.3409   -0.6343 C   0  0  0  0  0
    4.1090    5.7718   -0.2353 N   0  0  0  0  0
    3.9361    6.3614   -1.5786 C   0  0  0  0  0
    3.7980    7.8829   -1.4825 C   0  0  0  0  0
    4.9769    8.5354   -0.7315 C   0  0  0  0  0
    5.0093    7.8818    0.6658 C   0  0  0  0  0
    5.1817    6.3649    0.5799 C   0  0  0  0  0
    6.3372    8.4353   -1.5016 C   0  0  0  0  0
    6.2993    9.0684   -2.9066 C   0  0  0  0  0
    6.2165   10.5955   -2.8607 C   0  0  0  0  0
    7.3461   11.1282   -2.0850 N   0  0  0  0  0
    7.4481   10.5992   -0.7147 C   0  0  0  0  0
    7.5247    9.0712   -0.7505 C   0  0  0  0  0
    7.4607   12.5320   -2.1373 C   0  0  0  0  0
    7.5173   13.2433   -0.9875 N   0  0  0  0  0
    7.6569   14.5908   -1.0637 C   0  0  0  0  0
    7.7473   15.2911   -2.2515 C   0  0  0  0  0
    7.7036   14.5703   -3.4322 C   0  0  0  0  0
    7.5692   13.1811   -3.3720 C   0  0  0  0  0
    7.9195   16.9969   -2.2668 Cl  0  0  0  0  0
    2.3892   -0.2084    1.4776 H   0  0  0  0  0
    4.1425   -0.3504    1.8477 H   0  0  0  0  0
    3.2379   -1.7614    1.2280 H   0  0  0  0  0
    5.9624    1.5399    0.0532 H   0  0  0  0  0
    6.1474    3.9627    0.1656 H   0  0  0  0  0
    1.9452    4.3403   -0.7387 H   0  0  0  0  0
    1.7597    1.8911   -0.8753 H   0  0  0  0  0
    3.0287    5.9807   -2.0630 H   0  0  0  0  0
    4.7819    6.0934   -2.2235 H   0  0  0  0  0
    3.6700    8.3122   -2.4803 H   0  0  0  0  0
    2.8697    8.1158   -0.9424 H   0  0  0  0  0
    4.7301    9.5945   -0.5907 H   0  0  0  0  0
    5.7937    8.3148    1.2932 H   0  0  0  0  0
    4.0634    8.1023    1.1798 H   0  0  0  0  0
    6.1706    6.1356    0.1683 H   0  0  0  0  0
    5.1399    5.9580    1.5981 H   0  0  0  0  0
    6.5805    7.3756   -1.6404 H   0  0  0  0  0
    5.4810    8.6654   -3.5096 H   0  0  0  0  0
    7.2203    8.7862   -3.4360 H   0  0  0  0  0
    6.2340   10.9471   -3.8980 H   0  0  0  0  0
    5.2636   10.9186   -2.4242 H   0  0  0  0  0
    8.3650   10.9611   -0.2312 H   0  0  0  0  0
    6.5943   10.9190   -0.1040 H   0  0  0  0  0
    8.4518    8.7823   -1.2648 H   0  0  0  0  0
    7.6182    8.6770    0.2653 H   0  0  0  0  0
    7.6981   15.0988   -0.1047 H   0  0  0  0  0
    7.7858   15.0675   -4.3937 H   0  0  0  0  0
    7.5810   12.6129   -4.2958 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
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 11 12  1  0  0  0
 12 13  1  0  0  0
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 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771088

>  <PubChem CID>
54580904

>  <Formula>
C22H28ClN3O2S

>  <Molecular Weight>
433.995000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H28ClN3O2S/c1-29(27,28)21-5-3-20(4-6-21)25-12-8-17(9-13-25)18-10-14-26(15-11-18)22-7-2-19(23)16-24-22/h2-7,16-18H,8-15H2,1H3

>  <InChI Key>
CQGOOXRESMDIBQ-UHFFFAOYSA-N

