
 CHEMBL316868

 53 55  0  0  0  0  0  0  0  0999 V2000
   10.8611   -4.2261    0.5305 C   0  0  0  0  0
   12.2144   -3.0710    0.5011 S   0  0  0  0  0
   12.0551   -2.1270    1.5862 O   0  0  0  0  0
   13.4354   -3.8319    0.3459 O   0  0  0  0  0
   11.9694   -2.3030   -0.9913 N   0  0  0  0  0
   11.2415   -1.0774   -0.9602 C   0  0  0  0  0
    9.8502   -1.1033   -0.9377 C   0  0  0  0  0
    9.1347    0.0831   -0.7675 C   0  0  0  0  0
    9.8014    1.3077   -0.6034 C   0  0  0  0  0
   11.2034    1.3194   -0.6812 C   0  0  0  0  0
   11.9215    0.1314   -0.8402 C   0  0  0  0  0
    8.9919    2.5619   -0.3583 C   0  0  0  0  0
    9.6136    3.5424    0.6665 C   0  0  0  0  0
    8.7368    4.7219    0.8430 N   0  0  0  0  0
    9.4772    5.8023    1.5102 C   0  0  0  0  0
    8.5918    7.0292    1.7761 C   0  0  0  0  0
    9.3778    8.1417    2.2203 O   0  0  0  0  0
   10.0987    8.8036    1.2641 C   0  0  0  0  0
   11.3223    9.3224    1.6860 C   0  0  0  0  0
   12.1500   10.0170    0.7961 C   0  0  0  0  0
   11.7439   10.2252   -0.5287 C   0  0  0  0  0
   10.5010    9.7258   -0.9417 C   0  0  0  0  0
    9.6850    9.0191   -0.0482 C   0  0  0  0  0
   12.5767   10.9365   -1.4392 N   0  0  0  0  0
   13.8881   11.3203   -1.2513 C   0  0  0  0  0
   14.2692   11.9636   -2.4052 C   0  0  0  0  0
   13.2400   12.0051   -3.2991 N   0  0  0  0  0
   12.2447   11.3887   -2.6997 C   0  0  0  0  0
    8.8172    3.2401   -1.6039 O   0  0  0  0  0
   10.9017   -4.8445   -0.3678 H   0  0  0  0  0
    9.9197   -3.6788    0.5911 H   0  0  0  0  0
   10.9747   -4.8529    1.4177 H   0  0  0  0  0
   12.8623   -2.2628   -1.4871 H   0  0  0  0  0
    9.3115   -2.0379   -1.0539 H   0  0  0  0  0
    8.0473    0.0454   -0.7539 H   0  0  0  0  0
   11.7593    2.2503   -0.6055 H   0  0  0  0  0
   13.0073    0.1629   -0.8449 H   0  0  0  0  0
    7.9932    2.2807    0.0001 H   0  0  0  0  0
   10.5818    3.8896    0.2880 H   0  0  0  0  0
    9.7779    3.0441    1.6293 H   0  0  0  0  0
    7.9375    4.4514    1.4196 H   0  0  0  0  0
   10.3302    6.0940    0.8868 H   0  0  0  0  0
    9.8919    5.4557    2.4654 H   0  0  0  0  0
    7.8973    6.7920    2.5913 H   0  0  0  0  0
    7.9613    7.2835    0.9185 H   0  0  0  0  0
   11.6414    9.1785    2.7158 H   0  0  0  0  0
   13.0904   10.4001    1.1807 H   0  0  0  0  0
   10.1341    9.8493   -1.9566 H   0  0  0  0  0
    8.7246    8.6674   -0.4097 H   0  0  0  0  0
   14.4489   11.0941   -0.3580 H   0  0  0  0  0
   15.2350   12.3940   -2.6371 H   0  0  0  0  0
   11.2624   11.2666   -3.1329 H   0  0  0  0  0
    8.5479    4.1448   -1.3502 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 12 29  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
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 17 18  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
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 24 25  1  0  0  0
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 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL316868

>  <PubChem CID>
14739908

>  <Formula>
C20H24N4O4S

>  <Molecular Weight>
416.496000

>  <IUPAC Name>
N-[4-[1-hydroxy-2-[2-(4-imidazol-1-ylphenoxy)ethylamino]ethyl]phenyl]methanesulfonamide

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
CS(=O)(=O)NC1=CC=C(C=C1)C(CNCCOC2=CC=C(C=C2)N3C=CN=C3)O

>  <InChI Std. ID>
InChI=1S/C20H24N4O4S/c1-29(26,27)23-17-4-2-16(3-5-17)20(25)14-21-11-13-28-19-8-6-18(7-9-19)24-12-10-22-15-24/h2-10,12,15,20-21,23,25H,11,13-14H2,1H3

>  <InChI Key>
DBTRNVNGJVUGQX-UHFFFAOYSA-N

