
 CHEMBL556022

 60 60  0  0  0  0  0  0  0  0999 V2000
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    0.5478   -4.0539    8.3816 C   0  0  0  0  0
    1.8907   -4.7951    8.3985 C   0  0  0  0  0
    2.1952   -5.2476    9.7580 N   0  0  0  0  0
    3.5963   -5.6681    9.8911 C   0  0  0  0  0
    3.7878   -6.3429   11.2627 C   0  0  0  0  0
    3.0012   -7.6349   11.3339 C   0  0  0  0  0
    3.4279   -8.7817   10.6391 C   0  0  0  0  0
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    1.5509  -10.0072   11.4210 C   0  0  0  0  0
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    5.1437   -6.5700   11.5660 O   0  0  0  0  0
    0.5354   -0.4326   -4.4806 Cl  0  0  0  0  0
    1.7560    1.5538    3.2034 Cl  0  0  0  0  0
   -6.0020   -0.6784    0.4477 H   0  0  0  0  0
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   -3.0973   -1.3561   -0.3350 H   0  0  0  0  0
   -2.4975   -0.1963    1.8171 H   0  0  0  0  0
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   -0.0778   -0.8098    5.0983 H   0  0  0  0  0
    0.5102   -1.5168    7.3680 H   0  0  0  0  0
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   -0.2689   -4.6859    8.7932 H   0  0  0  0  0
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   -0.2462   -0.4347   -3.3487 H   0  0  0  0  0
    2.5332    2.4317    2.4829 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
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  5 38  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL556022

>  <PubChem CID>
45261498

>  <Formula>
C20H30Cl2N4O3S

>  <Molecular Weight>
477.445000

>  <IUPAC Name>
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]piperidine-1-sulfonamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCN(CC1)S(=O)(=O)NC2=CC=C(C=C2)CCNCC(C3=CN=CC=C3)O.Cl.Cl

>  <Isomeric SMILES>
C1CCN(CC1)S(=O)(=O)NC2=CC=C(C=C2)CCNC[C@@H](C3=CN=CC=C3)O.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C20H28N4O3S.2ClH/c25-20(18-5-4-11-21-15-18)16-22-12-10-17-6-8-19(9-7-17)23-28(26,27)24-13-2-1-3-14-24;;/h4-9,11,15,20,22-23,25H,1-3,10,12-14,16H2;2*1H/t20-;;/m0../s1

>  <InChI Key>
ABWNSJWYYQDFEI-FJSYBICCSA-N

