
 CHEMBL479530

 73 72  0  0  0  0  0  0  0  0999 V2000
    2.3169    0.2194    2.0367 C   0  0  0  0  0
    2.8982    0.2486    0.6191 C   0  0  0  0  0
    1.8157   -0.0694   -0.4114 C   0  0  0  0  0
    3.4447    1.5776    0.3520 N   0  0  0  0  0
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    5.2558    3.2624   -0.1238 C   0  0  0  0  0
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    7.5634    2.4823   -0.3608 C   0  0  0  0  0
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   13.2869   -4.9026    1.8957 C   0  0  0  0  0
   14.2840   -6.0703    1.7670 C   0  0  0  0  0
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    3.7023    7.1396    0.0433 S   0  0  0  0  0
    2.2689    6.6631   -0.2409 O   0  0  0  0  0
    3.5935    7.6011    1.5045 O   0  0  0  0  0
    4.2439    8.4829   -1.0492 C   0  0  0  0  0
   -0.7439   -2.4726    2.2357 Cl  0  0  0  0  0
    2.7862   -3.7098    0.7162 Cl  0  0  0  0  0
    0.0567   -2.8566   -2.2119 Cl  0  0  0  0  0
    3.1170    0.4328    2.7760 H   0  0  0  0  0
    1.8918   -0.7818    2.2597 H   0  0  0  0  0
    1.5150    0.9814    2.1491 H   0  0  0  0  0
    3.6334   -0.5625    0.5638 H   0  0  0  0  0
    1.0045    0.6894   -0.3811 H   0  0  0  0  0
    2.2598   -0.0817   -1.4278 H   0  0  0  0  0
    1.3768   -1.0696   -0.2048 H   0  0  0  0  0
    2.7663    2.3345    0.4581 H   0  0  0  0  0
    7.0066    4.5098   -0.4759 H   0  0  0  0  0
    8.5946    2.7468   -0.5410 H   0  0  0  0  0
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    9.9047    1.2336    0.2436 H   0  0  0  0  0
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    6.7604   -1.5109   -0.9406 H   0  0  0  0  0
   11.8674   -2.8897   -1.3650 H   0  0  0  0  0
   10.5968   -4.1104   -1.0095 H   0  0  0  0  0
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   13.4382   -4.2991   -0.0655 H   0  0  0  0  0
   12.4901   -5.1714    2.6248 H   0  0  0  0  0
   13.8288   -4.0082    2.2802 H   0  0  0  0  0
   15.0477   -5.7627    1.0190 H   0  0  0  0  0
   16.9600   -5.8909    2.3562 H   0  0  0  0  0
   16.8128   -7.0574    6.4132 H   0  0  0  0  0
   14.3503   -7.3463    6.2870 H   0  0  0  0  0
   13.1727   -6.9007    4.1623 H   0  0  0  0  0
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    5.7080    5.8773    0.4246 H   0  0  0  0  0
    5.0804    9.0342   -0.5714 H   0  0  0  0  0
    3.3996    9.1805   -1.2241 H   0  0  0  0  0
    4.5776    8.0607   -2.0189 H   0  0  0  0  0
   -1.1076   -3.0375    1.0356 H   0  0  0  0  0
    3.8933   -3.1336    1.2945 H   0  0  0  0  0
    1.2491   -2.2701   -2.5685 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL479530

>  <PubChem CID>
42639968

>  <Formula>
C26H35Cl3N4O4S

>  <Molecular Weight>
606.000000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(propan-2-ylamino)benzamide;trihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)NC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNCC(C3=CN=CC=C3)O)C(=O)NS(=O)(=O)C.Cl.Cl.Cl

>  <Isomeric SMILES>
CC(C)NC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CN=CC=C3)O)C(=O)NS(=O)(=O)C.Cl.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C26H32N4O4S.3ClH/c1-18(2)29-24-15-21(10-11-23(24)26(32)30-35(3,33)34)20-8-6-19(7-9-20)12-14-28-17-25(31)22-5-4-13-27-16-22;;;/h4-11,13,15-16,18,25,28-29,31H,12,14,17H2,1-3H3,(H,30,32);3*1H/t25-;;;/m0.../s1

>  <InChI Key>
ALUIFUKNOBFWMY-VWIQTUQXSA-N

