
 CHEMBL469821

 71 72  0  0  0  0  0  0  0  0999 V2000
    3.6423    0.2118    3.3247 C   0  0  0  0  0
    4.0570    1.6567    3.6539 C   0  0  0  0  0
    3.8823    1.9025    5.1593 C   0  0  0  0  0
    5.5257    1.9265    3.2564 C   0  0  0  0  0
    5.7972    1.7726    1.7660 C   0  0  0  0  0
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    6.4643    1.2961   -0.9228 C   0  0  0  0  0
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    8.6547   -4.9912   -1.5636 C   0  0  0  0  0
   10.1849   -5.0821   -1.4468 C   0  0  0  0  0
   10.8402   -4.1663   -2.3839 N   0  0  0  0  0
   12.2911   -4.1257   -2.1829 C   0  0  0  0  0
   12.9230   -3.0702   -3.1124 C   0  0  0  0  0
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   14.3214   -3.0447   -2.9683 O   0  0  0  0  0
    5.0755    4.1956    1.1721 C   0  0  0  0  0
    4.6536    4.3864    2.3009 O   0  0  0  0  0
    5.0528    5.2348    0.2791 N   0  0  0  0  0
    4.4560    6.8479    0.6812 S   0  0  0  0  0
    4.4377    6.9686    2.2129 O   0  0  0  0  0
    5.6379    7.7623    0.3252 O   0  0  0  0  0
    2.9352    7.4162   -0.1300 C   0  0  0  0  0
   -0.6460   -1.6468   -2.2810 Cl  0  0  0  0  0
    3.7066    0.0191    2.2339 H   0  0  0  0  0
    2.5922    0.0299    3.6363 H   0  0  0  0  0
    4.2977   -0.5147    3.8542 H   0  0  0  0  0
    3.3826    2.3509    3.1104 H   0  0  0  0  0
    4.5383    1.2247    5.7486 H   0  0  0  0  0
    4.1415    2.9533    5.4080 H   0  0  0  0  0
    2.8281    1.7249    5.4604 H   0  0  0  0  0
    6.1559    1.2023    3.8212 H   0  0  0  0  0
    5.9042    2.9060    3.6116 H   0  0  0  0  0
    5.8575    3.2616   -1.3296 H   0  0  0  0  0
    6.6960    1.1460   -1.9669 H   0  0  0  0  0
    6.4353   -0.2434    2.0948 H   0  0  0  0  0
    8.1906   -0.3890   -2.1794 H   0  0  0  0  0
    9.0125   -2.5633   -2.8350 H   0  0  0  0  0
    7.0757   -4.3583    0.5731 H   0  0  0  0  0
    6.2246   -2.1892    1.2398 H   0  0  0  0  0
    8.3245   -5.2423   -2.5938 H   0  0  0  0  0
    8.2364   -5.7651   -0.8825 H   0  0  0  0  0
   10.5036   -6.1260   -1.6638 H   0  0  0  0  0
   10.4712   -4.8369   -0.3992 H   0  0  0  0  0
   10.6319   -4.4717   -3.3639 H   0  0  0  0  0
   12.7338   -5.1230   -2.4028 H   0  0  0  0  0
   12.5179   -3.8690   -1.1245 H   0  0  0  0  0
   12.7134   -3.3952   -4.1554 H   0  0  0  0  0
   11.5602   -1.5059   -4.9094 H   0  0  0  0  0
   10.6070    0.7418   -4.5582 H   0  0  0  0  0
   10.8231    1.8613   -2.3588 H   0  0  0  0  0
   12.0019    0.7255   -0.4993 H   0  0  0  0  0
   12.9666   -1.5193   -0.8246 H   0  0  0  0  0
   14.5319   -2.8994   -2.0095 H   0  0  0  0  0
    5.4082    5.1269   -0.6749 H   0  0  0  0  0
    3.0103    7.2324   -1.2219 H   0  0  0  0  0
    2.8151    8.5067    0.0382 H   0  0  0  0  0
    2.0604    6.8750    0.2835 H   0  0  0  0  0
   -0.8993   -1.2938   -0.9759 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
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  4 45  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
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  9 11  1  0  0  0
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 27 65  1  0  0  0
 28 66  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 32 35  1  0  0  0
 32 34  2  0  0  0
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 35 70  1  0  0  0
 36 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL469821

>  <PubChem CID>
42639963

>  <Formula>
C28H35ClN2O4S

>  <Molecular Weight>
531.108000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNCC(C3=CC=CC=C3)O)C(=O)NS(=O)(=O)C.Cl

>  <Isomeric SMILES>
CC(C)CC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CC=CC=C3)O)C(=O)NS(=O)(=O)C.Cl

>  <InChI Std. ID>
InChI=1S/C28H34N2O4S.ClH/c1-20(2)17-25-18-24(13-14-26(25)28(32)30-35(3,33)34)22-11-9-21(10-12-22)15-16-29-19-27(31)23-7-5-4-6-8-23;/h4-14,18,20,27,29,31H,15-17,19H2,1-3H3,(H,30,32);1H/t27-;/m0./s1

>  <InChI Key>
UURQIYHVTCAMOZ-YCBFMBTMSA-N

