
 CHEMBL387136

 66 68  0  0  0  0  0  0  0  0999 V2000
    0.3667    2.7857   -0.7571 C   0  0  0  0  0
    1.7175    3.4866   -0.8475 C   0  0  0  0  0
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   -1.2773    4.7272    7.4615 N   0  0  0  0  0
   -1.9052    5.8875    8.0612 C   0  0  0  0  0
   -2.3005    6.8428    8.5796 N   0  0  0  0  0
    4.5266    3.1498    4.1907 Cl  0  0  0  0  0
    3.5252    4.9001   -0.0263 N   0  0  0  0  0
    4.1850    5.7800    0.9369 C   0  0  0  0  0
    5.4641    6.1950    0.2348 C   0  0  0  0  0
    5.8811    4.9191   -0.4661 C   0  0  0  0  0
    4.5556    4.3065   -0.9194 C   0  0  0  0  0
    4.3076    4.6684   -2.3885 C   0  0  0  0  0
    3.4917    5.4476   -2.8525 O   0  0  0  0  0
    5.1377    3.9968   -3.2194 O   0  0  0  0  0
   -0.1768    2.9173   -1.6999 H   0  0  0  0  0
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    0.4942    1.7067   -0.6420 H   0  0  0  0  0
    1.5513    4.3330   -1.5278 H   0  0  0  0  0
    2.3911    2.7996   -1.3749 H   0  0  0  0  0
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    0.6294    4.2391    1.6991 H   0  0  0  0  0
    1.4797    6.7015    0.0862 H   0  0  0  0  0
    0.2035    6.6643    1.3020 H   0  0  0  0  0
    0.0408    5.6998   -0.1662 H   0  0  0  0  0
    4.0169    2.9055    1.2155 H   0  0  0  0  0
    3.2961    3.6161    6.6374 H   0  0  0  0  0
    1.0000    3.4778    7.4133 H   0  0  0  0  0
   -0.2319    1.7235    2.5690 H   0  0  0  0  0
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   -5.4193    3.4378    6.4657 H   0  0  0  0  0
   -7.0568    2.7348    4.7515 H   0  0  0  0  0
   -6.5058    2.9581    2.3401 H   0  0  0  0  0
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    4.4326    5.2532    1.8640 H   0  0  0  0  0
    3.5875    6.6630    1.1812 H   0  0  0  0  0
    5.2639    6.9834   -0.5020 H   0  0  0  0  0
    6.2270    6.5581    0.9289 H   0  0  0  0  0
    6.5886    5.1200   -1.2764 H   0  0  0  0  0
    6.3679    4.2522    0.2567 H   0  0  0  0  0
    4.6040    3.2143   -0.8466 H   0  0  0  0  0
    4.8796    4.3147   -4.1106 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3 31  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
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 28 29  3  0  0  0
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 31 32  1  0  0  0
 32 33  1  0  0  0
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 33 34  1  0  0  0
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 34 35  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
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 35 65  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL387136

>  <PubChem CID>
44419555

>  <Formula>
C24H28BrClN6O5S

>  <Molecular Weight>
627.939000

>  <IUPAC Name>
(2R)-1-[3-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pentan-3-yl]pyrrolidine-2-carboxylic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(CC)(NS(=O)(=O)C1=C(C=CC(=C1O)NC(=NC2=CC=CC=C2Br)NC#N)Cl)N3CCCC3C(=O)O

>  <Isomeric SMILES>
CCC(CC)(NS(=O)(=O)C1=C(C=CC(=C1O)NC(=NC2=CC=CC=C2Br)NC#N)Cl)N3CCC[C@@H]3C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H28BrClN6O5S/c1-3-24(4-2,32-13-7-10-19(32)22(34)35)31-38(36,37)21-16(26)11-12-18(20(21)33)30-23(28-14-27)29-17-9-6-5-8-15(17)25/h5-6,8-9,11-12,19,31,33H,3-4,7,10,13H2,1-2H3,(H,34,35)(H2,28,29,30)/t19-/m1/s1

>  <InChI Key>
CODGMHXCDXLYFF-LJQANCHMSA-N

