
 CHEMBL2326219

 57 59  0  0  0  0  0  0  0  0999 V2000
   -0.7860   -0.9859    0.5323 C   0  0  0  0  0
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    0.2132   -1.9191   -1.4107 O   0  0  0  0  0
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    4.1632    0.4967   -2.4958 N   0  0  0  0  0
    3.5104   -0.5505   -3.0539 N   0  0  0  0  0
    2.4391   -0.8162   -2.3266 N   0  0  0  0  0
    5.3926    0.9724   -3.0200 C   0  0  0  0  0
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    7.2062    2.5816   -3.0422 C   0  0  0  0  0
    7.8653    1.8176   -4.0106 C   0  0  0  0  0
    7.2849    0.6520   -4.5133 C   0  0  0  0  0
    6.0460    0.2333   -4.0220 C   0  0  0  0  0
    9.4264    2.3642   -4.6381 S   0  0  0  0  0
    9.7015    1.6952   -5.8874 O   0  0  0  0  0
    9.5179    3.7966   -4.4877 O   0  0  0  0  0
   10.4946    1.7116   -3.5190 N   0  0  0  0  0
   -0.3373    1.3945   -1.5023 C   0  0  0  0  0
   -1.3396    2.5115   -1.3942 C   0  0  0  0  0
   -2.5976    2.4382   -1.8559 C   0  0  0  0  0
   -3.5640    3.5875   -1.8160 C   0  0  0  0  0
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   -2.6570    7.0002   -2.4537 O   0  0  0  0  0
   -0.7026    5.9352   -2.3897 O   0  0  0  0  0
   -0.1265    0.6334    2.1823 O   0  0  0  0  0
   -0.9497   -1.5978    1.4255 H   0  0  0  0  0
   -1.6273   -1.1541   -0.1510 H   0  0  0  0  0
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    0.7857    1.9869    0.2483 H   0  0  0  0  0
    1.9251   -0.0005    0.7463 H   0  0  0  0  0
    1.0779   -2.1241    0.4296 H   0  0  0  0  0
    1.0399   -1.9742   -1.9323 H   0  0  0  0  0
    3.8143    1.7171   -0.7430 H   0  0  0  0  0
    5.4870    2.7715   -1.7881 H   0  0  0  0  0
    7.6466    3.5067   -2.6761 H   0  0  0  0  0
    7.7882    0.0619   -5.2766 H   0  0  0  0  0
    5.6156   -0.6871   -4.4155 H   0  0  0  0  0
   10.9978    2.4613   -3.0433 H   0  0  0  0  0
   11.1061    1.0356   -3.9789 H   0  0  0  0  0
   -0.8022    0.5038   -1.9389 H   0  0  0  0  0
    0.4319    1.7257   -2.2100 H   0  0  0  0  0
   -0.9819    3.4429   -0.9577 H   0  0  0  0  0
   -2.9535    1.5193   -2.3190 H   0  0  0  0  0
   -3.2699    4.3189   -1.0537 H   0  0  0  0  0
   -4.5429    3.2030   -1.5042 H   0  0  0  0  0
   -4.4929    5.0333   -3.1075 H   0  0  0  0  0
   -4.0477    3.5392   -3.9230 H   0  0  0  0  0
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   -0.5647    6.7284   -1.8300 H   0  0  0  0  0
   -0.8045    0.3251    2.8104 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2326219

>  <PubChem CID>
71552665

>  <Formula>
C20H26N4O6S

>  <Molecular Weight>
450.510000

>  <IUPAC Name>
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[1-(4-sulfamoylphenyl)triazol-4-yl]cyclopentyl]hept-5-enoic acid

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(C(C(C1O)C2=CN(N=N2)C3=CC=C(C=C3)S(=O)(=O)N)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)C2=CN(N=N2)C3=CC=C(C=C3)S(=O)(=O)N)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H26N4O6S/c21-31(29,30)14-9-7-13(8-10-14)24-12-16(22-23-24)20-15(17(25)11-18(20)26)5-3-1-2-4-6-19(27)28/h1,3,7-10,12,15,17-18,20,25-26H,2,4-6,11H2,(H,27,28)(H2,21,29,30)/b3-1-/t15-,17-,18+,20-/m0/s1

>  <InChI Key>
SSXZVAUTSNINDY-DKIGCFPISA-N

