
 CHEMBL492401

 73 73  0  0  0  0  0  0  0  0999 V2000
    3.2241   -0.8182    1.5877 C   0  0  0  0  0
    2.8101    0.1232    0.4417 C   0  0  0  0  0
    1.3081    0.3903    0.5303 C   0  0  0  0  0
    3.4798    1.3410    0.5032 O   0  0  0  0  0
    4.8037    1.5753    0.2600 C   0  0  0  0  0
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   13.3176   -3.4437    0.0937 C   0  0  0  0  0
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   12.7711   -7.1764    2.3781 C   0  0  0  0  0
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   11.0944   -8.2937    3.7595 N   0  0  0  0  0
   14.7430   -3.3906    2.0177 O   0  0  0  0  0
    4.4231    4.0508    0.7824 C   0  0  0  0  0
    3.2529    3.8251    1.0619 O   0  0  0  0  0
    4.8672    5.3431    0.7979 N   0  0  0  0  0
    3.8044    6.7036    1.1497 S   0  0  0  0  0
    4.3539    7.8230    0.2514 O   0  0  0  0  0
    2.4714    6.3956    0.4506 O   0  0  0  0  0
    3.6419    7.2671    2.8663 C   0  0  0  0  0
    0.0661   -2.7606   -1.5182 Cl  0  0  0  0  0
    0.6588   -3.0221    4.8626 Cl  0  0  0  0  0
    4.3033   -1.0614    1.5720 H   0  0  0  0  0
    2.6698   -1.7782    1.5037 H   0  0  0  0  0
    2.9953   -0.3563    2.5706 H   0  0  0  0  0
    2.9990   -0.3605   -0.5425 H   0  0  0  0  0
    1.0552    0.8785    1.4958 H   0  0  0  0  0
    0.7412   -0.5618    0.4507 H   0  0  0  0  0
    0.9925    1.0560   -0.3005 H   0  0  0  0  0
    7.1571    4.0699    0.2041 H   0  0  0  0  0
    8.5569    2.2832   -0.4798 H   0  0  0  0  0
    5.2538   -0.4512   -0.3009 H   0  0  0  0  0
    9.3477    0.9029   -1.9259 H   0  0  0  0  0
   10.7416   -0.9173   -2.7149 H   0  0  0  0  0
    8.1308   -3.7745   -0.8257 H   0  0  0  0  0
    6.7135   -1.9752   -0.0310 H   0  0  0  0  0
   10.4151   -3.5938   -3.4334 H   0  0  0  0  0
   10.0002   -4.5905   -1.9988 H   0  0  0  0  0
   12.3212   -2.5632   -2.2080 H   0  0  0  0  0
   12.4291   -4.3590   -2.2432 H   0  0  0  0  0
   11.4026   -2.7129    0.0294 H   0  0  0  0  0
   13.7708   -2.4894   -0.2599 H   0  0  0  0  0
   13.9077   -4.2845   -0.3326 H   0  0  0  0  0
   12.8268   -2.5954    1.9998 H   0  0  0  0  0
   11.2518   -3.7303    3.3170 H   0  0  0  0  0
   10.2682   -5.7926    4.2293 H   0  0  0  0  0
   13.1971   -8.1361    2.1135 H   0  0  0  0  0
   14.1904   -6.0797    1.2015 H   0  0  0  0  0
   11.4872   -9.2151    3.5164 H   0  0  0  0  0
   10.2810   -8.2496    4.3907 H   0  0  0  0  0
   14.8059   -2.6901    2.7185 H   0  0  0  0  0
    5.8360    5.5807    0.5643 H   0  0  0  0  0
    2.6693    6.9322    3.2801 H   0  0  0  0  0
    3.7004    8.3755    2.8974 H   0  0  0  0  0
    4.4689    6.8458    3.4731 H   0  0  0  0  0
   -0.5406   -1.6382   -2.0329 H   0  0  0  0  0
    1.3956   -2.2775    5.7543 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  6  7  1  0  0  0
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 38 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL492401

>  <PubChem CID>
42640121

>  <Formula>
C27H35Cl2N3O5S

>  <Molecular Weight>
584.553000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNCC(C3=CC=C(C=C3)N)O)C(=O)NS(=O)(=O)C.Cl.Cl

>  <Isomeric SMILES>
CC(C)OC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CC=C(C=C3)N)O)C(=O)NS(=O)(=O)C.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C27H33N3O5S.2ClH/c1-18(2)35-26-16-22(10-13-24(26)27(32)30-36(3,33)34)20-6-4-19(5-7-20)14-15-29-17-25(31)21-8-11-23(28)12-9-21;;/h4-13,16,18,25,29,31H,14-15,17,28H2,1-3H3,(H,30,32);2*1H/t25-;;/m0../s1

>  <InChI Key>
PQIYAYICSPPBOY-WLOLSGMKSA-N

