
 CHEMBL443435

 84 84  0  0  0  0  0  0  0  0999 V2000
    0.5528    1.6266   -3.8669 C   0  0  0  0  0
    1.8194    1.2206   -3.4385 C   0  0  0  0  0
    2.3287    1.6414   -2.2010 C   0  0  0  0  0
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    1.9173    2.8164   -0.4316 H   0  0  0  0  0
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    4.0554    1.9034   -0.9547 H   0  0  0  0  0
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    5.8131    0.1033   -0.4390 H   0  0  0  0  0
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    9.3510   -2.9423    0.1523 H   0  0  0  0  0
    9.2748   -3.2042   -1.5755 H   0  0  0  0  0
    9.0606   -5.6835   -1.1990 H   0  0  0  0  0
    9.1583   -5.4215    0.5449 H   0  0  0  0  0
   11.4220   -4.4152    0.2908 H   0  0  0  0  0
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   11.1636   -7.0749   -1.2111 H   0  0  0  0  0
   11.2795   -6.9065    0.5434 H   0  0  0  0  0
   13.5196   -5.8477    0.3218 H   0  0  0  0  0
   13.4098   -5.9458   -1.4470 H   0  0  0  0  0
   13.2659   -8.3232   -1.2616 H   0  0  0  0  0
   15.5220   -7.2047    0.2766 H   0  0  0  0  0
   15.4332   -7.2900   -1.4762 H   0  0  0  0  0
   15.4119   -9.7099    0.4242 H   0  0  0  0  0
   16.8571   -9.1453   -2.9780 H   0  0  0  0  0
   13.2374  -12.5352   -2.6210 H   0  0  0  0  0
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    1.6677   -1.1952    2.2272 H   0  0  0  0  0
    0.5575    1.4407    3.4296 H   0  0  0  0  0
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    3.5144    0.8270    5.1223 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
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  2  3  1  0  0  0
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  3  4  2  0  0  0
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  4  5  1  0  0  0
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  5  6  2  0  0  0
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  6 47  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL443435

>  <PubChem CID>
44572221

>  <Formula>
C29H41N3O10S

>  <Molecular Weight>
623.718000

>  <IUPAC Name>
(E)-but-2-enedioic acid;N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]formamide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC(=CC(=C1)S(=O)(=O)N)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)S(=O)(=O)N)CCCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H37N3O6S.C4H4O4/c26-35(32,33)22-10-7-9-20(16-22)8-3-6-15-34-14-5-2-1-4-13-27-18-25(31)21-11-12-24(30)23(17-21)28-19-29;5-3(6)1-2-4(7)8/h7,9-12,16-17,19,25,27,30-31H,1-6,8,13-15,18H2,(H,28,29)(H2,26,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t25-;/m0./s1

>  <InChI Key>
AIQSQNBXZYYDNO-RHWBLDFMSA-N

