
 CHEMBL545363

 59 60  0  0  0  0  0  0  0  0999 V2000
   16.5772   -4.0346   -4.7484 C   0  0  0  0  0
   15.0770   -5.0532   -4.7723 S   0  0  0  0  0
   14.2088   -4.7811   -6.0104 O   0  0  0  0  0
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   13.9614   -4.9144   -3.4243 N   0  0  0  0  0
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   12.1235   -3.3324   -3.6922 C   0  0  0  0  0
   11.5326   -2.0941   -3.4109 C   0  0  0  0  0
   12.1478   -1.1934   -2.5305 C   0  0  0  0  0
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   11.5390    0.0062   -2.2986 O   0  0  0  0  0
   11.9749    1.0336   -1.4715 C   0  0  0  0  0
   11.0211    2.2564   -1.4538 C   0  0  0  0  0
   11.5157    3.3242   -0.4498 C   0  0  0  0  0
   10.6116    4.4845   -0.4349 N   0  0  0  0  0
   11.0806    5.4988    0.5208 C   0  0  0  0  0
   10.1381    6.7106    0.5349 C   0  0  0  0  0
   10.5945    7.6560    1.4401 O   0  0  0  0  0
    9.9994    8.8541    1.7089 C   0  0  0  0  0
   10.5890    9.7010    2.6550 C   0  0  0  0  0
   10.0267   10.9474    2.9538 C   0  0  0  0  0
    8.8490   11.3825    2.3060 C   0  0  0  0  0
    8.2527   10.5196    1.3625 C   0  0  0  0  0
    8.8171    9.2734    1.0669 C   0  0  0  0  0
    8.2756   12.6815    2.5988 N   0  0  0  0  0
    7.1618   13.2279    2.0530 C   0  0  0  0  0
    6.9739   14.4726    2.6009 C   0  0  0  0  0
    7.9595   14.7182    3.4871 N   0  0  0  0  0
    8.7332   13.6164    3.4645 C   0  0  0  0  0
   10.8694    2.8212   -2.7299 O   0  0  0  0  0
    1.6982    2.8826   -2.3961 Cl  0  0  0  0  0
   16.8536   -3.8225   -3.6966 H   0  0  0  0  0
   16.3958   -3.0823   -5.2889 H   0  0  0  0  0
   17.4065   -4.5859   -5.2384 H   0  0  0  0  0
   13.7258   -5.7525   -2.8735 H   0  0  0  0  0
   11.6315   -4.0208   -4.3665 H   0  0  0  0  0
   10.5906   -1.8329   -3.8773 H   0  0  0  0  0
   13.8490   -0.9308   -1.1990 H   0  0  0  0  0
   14.9177   -3.0403   -1.7698 H   0  0  0  0  0
   13.0158    1.3162   -1.7330 H   0  0  0  0  0
   12.0001    0.6294   -0.4343 H   0  0  0  0  0
   10.0160    1.9118   -1.1248 H   0  0  0  0  0
   12.5342    3.6565   -0.7562 H   0  0  0  0  0
   11.5824    2.8734    0.5650 H   0  0  0  0  0
    9.6555    4.1634   -0.1570 H   0  0  0  0  0
   12.1047    5.8315    0.2359 H   0  0  0  0  0
   11.1194    5.0650    1.5445 H   0  0  0  0  0
    9.1239    6.3706    0.8363 H   0  0  0  0  0
   10.0928    7.1536   -0.4846 H   0  0  0  0  0
   11.4951    9.3930    3.1619 H   0  0  0  0  0
   10.5202   11.5670    3.6869 H   0  0  0  0  0
    7.3494   10.8048    0.8445 H   0  0  0  0  0
    8.3300    8.6451    0.3345 H   0  0  0  0  0
    6.5261   12.7693    1.3107 H   0  0  0  0  0
    6.1721   15.1627    2.3720 H   0  0  0  0  0
    9.6191   13.5139    4.0786 H   0  0  0  0  0
   11.6448    3.4195   -2.8959 H   0  0  0  0  0
    1.0333    1.6975   -2.1820 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
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  9 12  1  0  0  0
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 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL545363

>  <PubChem CID>
45259266

>  <Formula>
C21H27ClN4O5S

>  <Molecular Weight>
482.980000

>  <IUPAC Name>
N-[4-[(2S)-2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)NC1=CC=C(C=C1)OCC(CNCCOC2=CC=C(C=C2)N3C=CN=C3)O.Cl

>  <Isomeric SMILES>
CS(=O)(=O)NC1=CC=C(C=C1)OC[C@H](CNCCOC2=CC=C(C=C2)N3C=CN=C3)O.Cl

>  <InChI Std. ID>
InChI=1S/C21H26N4O5S.ClH/c1-31(27,28)24-17-2-6-21(7-3-17)30-15-19(26)14-22-11-13-29-20-8-4-18(5-9-20)25-12-10-23-16-25;/h2-10,12,16,19,22,24,26H,11,13-15H2,1H3;1H/t19-;/m0./s1

>  <InChI Key>
BVWSVNCDPMDINY-FYZYNONXSA-N

