
 CHEMBL100624

 53 55  0  0  0  0  0  0  0  0999 V2000
    6.0163    6.1851   -5.9154 C   0  0  0  0  0
    5.8953    4.4158   -6.0752 S   0  0  0  0  0
    5.1347    3.8870   -4.9681 O   0  0  0  0  0
    5.5270    4.1244   -7.4457 O   0  0  0  0  0
    7.5248    3.9553   -5.9460 N   0  0  0  0  0
    7.9778    3.5775   -4.6482 C   0  0  0  0  0
    8.4290    4.5576   -3.7661 C   0  0  0  0  0
    8.7781    4.2082   -2.4606 C   0  0  0  0  0
    8.6893    2.8798   -2.0434 C   0  0  0  0  0
    8.2161    1.9041   -2.9204 C   0  0  0  0  0
    7.8628    2.2529   -4.2271 C   0  0  0  0  0
    8.9977    2.6306   -0.7344 O   0  0  0  0  0
    9.9100    1.5439   -0.5299 C   0  0  0  0  0
   11.3599    1.9802   -0.7649 C   0  0  0  0  0
   11.7900    3.0766    0.2284 C   0  0  0  0  0
   13.1844    3.4692   -0.0517 N   0  0  0  0  0
   13.6502    4.4397    0.9413 C   0  0  0  0  0
   14.8793    5.1613    0.4434 C   0  0  0  0  0
   14.7527    6.3753   -0.2430 C   0  0  0  0  0
   15.8811    7.0475   -0.7221 C   0  0  0  0  0
   17.1608    6.5077   -0.5342 C   0  0  0  0  0
   17.2890    5.2819    0.1353 C   0  0  0  0  0
   16.1557    4.6161    0.6178 C   0  0  0  0  0
   18.3101    7.1975   -1.0163 N   0  0  0  0  0
   18.3625    8.4726   -1.5415 C   0  0  0  0  0
   19.6807    8.7074   -1.8518 C   0  0  0  0  0
   20.4493    7.6222   -1.5499 N   0  0  0  0  0
   19.6103    6.7380   -1.0555 C   0  0  0  0  0
   12.2341    0.8553   -0.6195 O   0  0  0  0  0
    6.7008    6.5666   -6.6750 H   0  0  0  0  0
    6.3629    6.4332   -4.9115 H   0  0  0  0  0
    5.0197    6.6038   -6.0705 H   0  0  0  0  0
    7.7259    3.2800   -6.6870 H   0  0  0  0  0
    8.5096    5.5925   -4.0829 H   0  0  0  0  0
    9.1121    4.9746   -1.7668 H   0  0  0  0  0
    8.0713    0.8786   -2.5945 H   0  0  0  0  0
    7.4625    1.4915   -4.8910 H   0  0  0  0  0
    9.6636    0.6587   -1.1267 H   0  0  0  0  0
    9.7925    1.2220    0.5123 H   0  0  0  0  0
   11.4727    2.3534   -1.7897 H   0  0  0  0  0
   11.7314    2.6803    1.2496 H   0  0  0  0  0
   11.1291    3.9470    0.1489 H   0  0  0  0  0
   13.2203    3.9087   -0.9732 H   0  0  0  0  0
   13.8791    3.9301    1.8853 H   0  0  0  0  0
   12.8764    5.1855    1.1648 H   0  0  0  0  0
   13.7686    6.8086   -0.4111 H   0  0  0  0  0
   15.7188    7.9802   -1.2536 H   0  0  0  0  0
   18.2536    4.8178    0.3186 H   0  0  0  0  0
   16.2746    3.6646    1.1332 H   0  0  0  0  0
   17.4989    9.1126   -1.6319 H   0  0  0  0  0
   20.1129    9.6061   -2.2731 H   0  0  0  0  0
   19.8982    5.7486   -0.7307 H   0  0  0  0  0
   13.1225    1.2480   -0.4923 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 13  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
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 18 23  1  0  0  0
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 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  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>
CHEMBL100624

>  <PubChem CID>
14739893

>  <Formula>
C20H24N4O4S

>  <Molecular Weight>
416.496000

>  <IUPAC Name>
N-[4-[2-hydroxy-3-[(4-imidazol-1-ylphenyl)methylamino]propoxy]phenyl]methanesulfonamide

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)NC1=CC=C(C=C1)OCC(CNCC2=CC=C(C=C2)N3C=CN=C3)O

>  <Isomeric SMILES>
CS(=O)(=O)NC1=CC=C(C=C1)OCC(CNCC2=CC=C(C=C2)N3C=CN=C3)O

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

>  <InChI Key>
LGBOEQXBWBWQKT-UHFFFAOYSA-N

