
 CHEMBL2325979

 58 59  0  0  0  0  0  0  0  0999 V2000
   -1.1319   -0.9720   -0.2588 C   0  0  0  0  0
   -1.1588    0.4140    0.3751 C   0  0  0  0  0
    0.0023    1.1676   -0.2983 C   0  0  0  0  0
    1.1061    0.0768   -0.3023 C   0  0  0  0  0
    0.3500   -1.2485   -0.5443 C   0  0  0  0  0
    0.5248   -1.7579   -1.8597 O   0  0  0  0  0
    2.3022    0.3008   -1.2297 C   0  0  0  0  0
    3.0724    1.4744   -0.7898 N   0  0  0  0  0
    4.1819    1.7160   -1.7327 C   0  0  0  0  0
    5.2012    2.6952   -1.1366 C   0  0  0  0  0
    5.2793    3.8612   -1.5374 O   0  0  0  0  0
    6.0773    2.2975   -0.1651 N   0  0  0  0  0
    6.1526    1.0684    0.4080 C   0  0  0  0  0
    5.3990    0.0072    0.2219 N   0  0  0  0  0
    5.7964   -1.0521    1.0083 N   0  0  0  0  0
    6.8415   -0.7361    1.7476 C   0  0  0  0  0
    7.3992    0.8681    1.5571 S   0  0  0  0  0
    7.6589   -1.8149    2.8711 S   0  0  0  0  0
    6.7419   -2.0486    3.9631 O   0  0  0  0  0
    8.2231   -2.8865    2.0824 O   0  0  0  0  0
    8.9930   -1.0544    3.5811 N   0  0  0  0  0
   -0.3312    1.7161   -1.7005 C   0  0  0  0  0
   -1.5262    2.6267   -1.7355 C   0  0  0  0  0
   -1.4531    3.9636   -1.6406 C   0  0  0  0  0
   -2.6512    4.8657   -1.7143 C   0  0  0  0  0
   -3.0500    5.3697   -0.3288 C   0  0  0  0  0
   -4.2789    6.2670   -0.4020 C   0  0  0  0  0
   -4.7228    6.6602    0.9756 C   0  0  0  0  0
   -5.5362    6.0708    1.6671 O   0  0  0  0  0
   -4.0917    7.7563    1.4344 O   0  0  0  0  0
   -0.9261    0.2466    1.7750 O   0  0  0  0  0
   -1.5381   -1.7342    0.4160 H   0  0  0  0  0
   -1.7238   -0.9908   -1.1805 H   0  0  0  0  0
   -2.1315    0.8987    0.2600 H   0  0  0  0  0
    0.3269    2.0067    0.3313 H   0  0  0  0  0
    1.4925    0.0241    0.7282 H   0  0  0  0  0
    0.7334   -2.0110    0.1433 H   0  0  0  0  0
   -0.0002   -1.2267   -2.4802 H   0  0  0  0  0
    1.9738    0.4290   -2.2669 H   0  0  0  0  0
    2.9461   -0.5871   -1.1991 H   0  0  0  0  0
    3.4787    1.2294    0.1166 H   0  0  0  0  0
    3.7850    2.1676   -2.6494 H   0  0  0  0  0
    4.7035    0.7984   -2.0280 H   0  0  0  0  0
    6.7302    3.0082    0.1387 H   0  0  0  0  0
    9.8310   -1.5867    3.3330 H   0  0  0  0  0
    8.8502   -1.0425    4.5940 H   0  0  0  0  0
   -0.5139    0.9024   -2.4107 H   0  0  0  0  0
    0.5368    2.2624   -2.0903 H   0  0  0  0  0
   -2.4970    2.1524   -1.8685 H   0  0  0  0  0
   -0.4854    4.4449   -1.5080 H   0  0  0  0  0
   -3.4968    4.3408   -2.1758 H   0  0  0  0  0
   -2.4135    5.7114   -2.3708 H   0  0  0  0  0
   -2.2169    5.9199    0.1274 H   0  0  0  0  0
   -3.2565    4.5175    0.3321 H   0  0  0  0  0
   -5.1157    5.7527   -0.8892 H   0  0  0  0  0
   -4.0811    7.1701   -0.9901 H   0  0  0  0  0
   -4.4567    7.8795    2.3361 H   0  0  0  0  0
   -0.2940    0.9233    2.0739 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  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2325979

>  <PubChem CID>
71552500

>  <Formula>
C17H27N5O7S2

>  <Molecular Weight>
477.551000

>  <IUPAC Name>
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[[[2-oxo-2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]methyl]cyclopentyl]hept-5-enoic acid

>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1C(C(C(C1O)CNCC(=O)NC2=NN=C(S2)S(=O)(=O)N)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)CNCC(=O)NC2=NN=C(S2)S(=O)(=O)N)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C17H27N5O7S2/c18-31(28,29)17-22-21-16(30-17)20-14(25)9-19-8-11-10(12(23)7-13(11)24)5-3-1-2-4-6-15(26)27/h1,3,10-13,19,23-24H,2,4-9H2,(H,26,27)(H2,18,28,29)(H,20,21,25)/b3-1-/t10-,11-,12+,13-/m1/s1

>  <InChI Key>
RGWNQSADZSXKAQ-GHXDRDLLSA-N

