
 CHEMBL471060

 72 72  0  0  0  0  0  0  0  0999 V2000
    2.1493   -0.3118    1.0319 C   0  0  0  0  0
    2.9018   -0.0925   -0.2839 C   0  0  0  0  0
    1.9557   -0.2558   -1.4753 C   0  0  0  0  0
    3.4745    1.2548   -0.2906 N   0  0  0  0  0
    4.8860    1.5906   -0.3475 C   0  0  0  0  0
    5.3426    2.9674   -0.3669 C   0  0  0  0  0
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    7.6563    2.1576   -0.3450 C   0  0  0  0  0
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    5.8643    0.5564   -0.3525 C   0  0  0  0  0
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   11.2502   -3.4541   -0.5371 C   0  0  0  0  0
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   12.4330   -2.8108    1.5507 N   0  0  0  0  0
   12.9694   -3.2438    2.8442 C   0  0  0  0  0
   13.3669   -2.0111    3.6818 C   0  0  0  0  0
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   12.1535    0.2098    3.4832 C   0  0  0  0  0
   11.0543    1.0363    3.7389 C   0  0  0  0  0
    9.9683    0.5519    4.4729 C   0  0  0  0  0
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   11.0742   -1.5895    4.7020 C   0  0  0  0  0
   13.9877   -2.3945    4.8834 O   0  0  0  0  0
    4.4231    4.1869   -0.4395 C   0  0  0  0  0
    3.2550    4.0457   -0.7562 O   0  0  0  0  0
    4.8857    5.4552   -0.2005 N   0  0  0  0  0
    3.8903    6.9062   -0.3531 S   0  0  0  0  0
    2.4186    6.4644   -0.3828 O   0  0  0  0  0
    3.9877    7.5577    1.0336 O   0  0  0  0  0
    4.3466    8.0788   -1.6628 C   0  0  0  0  0
    0.2022   -3.4102    2.5735 Cl  0  0  0  0  0
   -1.2527    3.7011   -0.0929 Cl  0  0  0  0  0
    2.8522   -0.2206    1.8870 H   0  0  0  0  0
    1.7027   -1.3272    1.0529 H   0  0  0  0  0
    1.3384    0.4381    1.1531 H   0  0  0  0  0
    3.6374   -0.9010   -0.3674 H   0  0  0  0  0
    1.1386    0.4957   -1.4389 H   0  0  0  0  0
    1.5069   -1.2732   -1.4726 H   0  0  0  0  0
    2.5213   -0.1282   -2.4229 H   0  0  0  0  0
    2.7835    1.9983   -0.1918 H   0  0  0  0  0
    7.1641    4.1788   -0.3947 H   0  0  0  0  0
    8.7009    2.4247   -0.3669 H   0  0  0  0  0
    5.5747   -0.4660   -0.3269 H   0  0  0  0  0
    9.9056    0.8942    0.4375 H   0  0  0  0  0
   11.5473   -0.8528    0.3362 H   0  0  0  0  0
    8.6190   -3.5684   -1.2827 H   0  0  0  0  0
    6.9470   -1.8133   -1.2197 H   0  0  0  0  0
   12.0972   -3.1123   -1.1702 H   0  0  0  0  0
   10.8134   -4.3521   -1.0265 H   0  0  0  0  0
   12.4882   -4.7428    0.6855 H   0  0  0  0  0
   10.9110   -4.2816    1.4386 H   0  0  0  0  0
   13.2248   -2.4440    0.9705 H   0  0  0  0  0
   13.8620   -3.8889    2.6812 H   0  0  0  0  0
   12.2122   -3.8380    3.4015 H   0  0  0  0  0
   14.1261   -1.4504    3.0926 H   0  0  0  0  0
   12.9866    0.6002    2.9118 H   0  0  0  0  0
   11.0438    2.0529    3.3682 H   0  0  0  0  0
    9.1188    1.1930    4.6698 H   0  0  0  0  0
    9.1369   -1.1332    5.5214 H   0  0  0  0  0
   11.0631   -2.6025    5.0823 H   0  0  0  0  0
   13.3897   -3.0312    5.3540 H   0  0  0  0  0
    5.8525    5.6265    0.0899 H   0  0  0  0  0
    5.4408    8.2620   -1.6251 H   0  0  0  0  0
    3.8194    9.0418   -1.5005 H   0  0  0  0  0
    4.0740    7.6638   -2.6545 H   0  0  0  0  0
    0.8172   -3.7083    1.3792 H   0  0  0  0  0
   -0.4170    2.9700   -0.9046 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
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  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
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  9 11  1  0  0  0
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 37 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL471060

>  <PubChem CID>
42639962

>  <Formula>
C27H35Cl2N3O4S

>  <Molecular Weight>
568.554000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(propan-2-ylamino)benzamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C27H33N3O4S.2ClH/c1-19(2)29-25-17-23(13-14-24(25)27(32)30-35(3,33)34)21-11-9-20(10-12-21)15-16-28-18-26(31)22-7-5-4-6-8-22;;/h4-14,17,19,26,28-29,31H,15-16,18H2,1-3H3,(H,30,32);2*1H/t26-;;/m0../s1

>  <InChI Key>
ICEOZRUPAFOPHY-ROPHLPQBSA-N

