
 125228-72-0

 59 60  0  0  0  0  0  0  0  0999 V2000
   10.5675    6.0305  -10.3278 C   0  0  0  0  0
    9.0008    6.3205   -9.4579 S   0  0  0  0  0
    9.0595    7.4726   -8.4443 O   0  0  0  0  0
    7.8551    6.7485  -10.3882 O   0  0  0  0  0
    8.3873    4.9010   -8.6151 N   0  0  0  0  0
    8.7159    4.6643   -7.2519 C   0  0  0  0  0
    9.2744    3.4313   -6.8980 C   0  0  0  0  0
    9.6670    3.1820   -5.5855 C   0  0  0  0  0
    9.4785    4.1587   -4.5830 C   0  0  0  0  0
    8.8776    5.3757   -4.9279 C   0  0  0  0  0
    8.5073    5.6349   -6.2547 C   0  0  0  0  0
    9.8736    3.9554   -3.2945 O   0  0  0  0  0
   10.6766    2.8997   -2.8983 C   0  0  0  0  0
   10.9495    2.8989   -1.3912 C   0  0  0  0  0
   11.7027    4.1376   -0.8767 C   0  0  0  0  0
   10.8917    5.3613   -0.9551 N   0  0  0  0  0
   11.6147    6.4779   -0.3294 C   0  0  0  0  0
   10.7596    7.7409   -0.3063 C   0  0  0  0  0
   10.4389    8.1184   -1.5949 O   0  0  0  0  0
    9.7161    9.2208   -1.9246 C   0  0  0  0  0
    9.4704    9.4775   -3.2751 C   0  0  0  0  0
    8.7404   10.6027   -3.6646 C   0  0  0  0  0
    8.2355   11.5037   -2.7032 C   0  0  0  0  0
    8.4837   11.2370   -1.3402 C   0  0  0  0  0
    9.2140   10.1109   -0.9554 C   0  0  0  0  0
    7.4832   12.6766   -3.1051 N   0  0  0  0  0
    7.1764   13.0592   -4.3635 C   0  0  0  0  0
    6.4562   14.2273   -4.2991 C   0  0  0  0  0
    6.3075   14.5825   -3.0086 N   0  0  0  0  0
    6.9411   13.6229   -2.3038 C   0  0  0  0  0
    9.7430    2.7365   -0.6870 O   0  0  0  0  0
    0.2177   -2.6070    2.5217 Cl  0  0  0  0  0
   10.3798    5.8995  -11.4129 H   0  0  0  0  0
   11.0354    5.1061   -9.9273 H   0  0  0  0  0
   11.2592    6.8817  -10.1622 H   0  0  0  0  0
    8.2792    4.0739   -9.2214 H   0  0  0  0  0
    9.4398    2.6731   -7.6534 H   0  0  0  0  0
   10.1233    2.2282   -5.3640 H   0  0  0  0  0
    8.7117    6.1321   -4.1704 H   0  0  0  0  0
    8.0455    6.5820   -6.4908 H   0  0  0  0  0
   11.6465    2.9563   -3.4414 H   0  0  0  0  0
   10.1798    1.9355   -3.1434 H   0  0  0  0  0
   11.6257    2.0269   -1.2102 H   0  0  0  0  0
   12.6442    4.2647   -1.4546 H   0  0  0  0  0
   11.9723    3.9400    0.1871 H   0  0  0  0  0
   10.0063    5.2113   -0.4168 H   0  0  0  0  0
   12.5525    6.6850   -0.8915 H   0  0  0  0  0
   11.8772    6.2261    0.7235 H   0  0  0  0  0
   11.3430    8.5491    0.1877 H   0  0  0  0  0
    9.8314    7.5515    0.2770 H   0  0  0  0  0
    9.8507    8.7999   -4.0294 H   0  0  0  0  0
    8.5777   10.7611   -4.7190 H   0  0  0  0  0
    8.1203   11.8954   -0.5668 H   0  0  0  0  0
    9.3856    9.9419    0.0991 H   0  0  0  0  0
    7.4479   12.5416   -5.2719 H   0  0  0  0  0
    6.0635   14.7879   -5.1366 H   0  0  0  0  0
    6.9953   13.6330   -1.2247 H   0  0  0  0  0
    9.7801    1.8601   -0.2237 H   0  0  0  0  0
    0.0255   -1.2587    2.3279 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
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 31  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
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 15 45  1  0  0  0
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 17 18  1  0  0  0
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 18 19  1  0  0  0
 18 49  1  0  0  0
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 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
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 31 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
125228-72-0

>  <PubChem CID>
3079339

>  <Formula>
C21H27ClN4O5S

>  <Molecular Weight>
482.980000

>  <IUPAC Name>
N-[4-[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)OCC(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

>  <InChI Key>
BVWSVNCDPMDINY-UHFFFAOYSA-N

