
 CHEMBL540148

 82 84  0  0  0  0  0  0  0  0999 V2000
    4.8506    7.5213    7.2695 C   0  0  0  0  0
    4.1097    6.6017    6.3011 C   0  0  0  0  0
    3.0174    7.3651    5.5537 C   0  0  0  0  0
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    7.8256    3.1115    2.9509 C   0  0  0  0  0
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    8.6840    4.5265    1.0831 N   0  0  0  0  0
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   16.8325    6.2454    1.6716 C   0  0  0  0  0
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   20.3580    8.3579    1.0278 O   0  0  0  0  0
   -1.8300   -0.5325    0.7459 I   0  0  0  0  0
    5.6325    6.9416    7.8057 H   0  0  0  0  0
    4.1474    7.9410    8.0193 H   0  0  0  0  0
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    3.4606    8.1974    4.9645 H   0  0  0  0  0
    2.2799    7.7843    6.2706 H   0  0  0  0  0
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    9.3349    6.7231   -1.3109 H   0  0  0  0  0
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    7.5778    0.3219   -2.9987 H   0  0  0  0  0
    9.6226    1.6802   -3.1644 H   0  0  0  0  0
    4.3495    1.5905   -2.1004 H   0  0  0  0  0
   12.6895    3.7014   -1.8995 H   0  0  0  0  0
   14.2271    6.0241   -2.5030 H   0  0  0  0  0
   16.1976    4.6074   -2.3741 H   0  0  0  0  0
   14.8763    3.6598   -3.1329 H   0  0  0  0  0
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   14.4616    2.5009   -0.9317 H   0  0  0  0  0
   16.8709    4.1758   -0.0239 H   0  0  0  0  0
   16.0379    2.9569    0.9907 H   0  0  0  0  0
   14.0255    6.6084   -0.0158 H   0  0  0  0  0
   15.6574    6.3075   -0.6325 H   0  0  0  0  0
   13.1593    3.5829    0.4241 H   0  0  0  0  0
   12.9622    4.9665    1.5281 H   0  0  0  0  0
   13.8637    3.4935    2.0349 H   0  0  0  0  0
   14.8026    6.2092    2.3310 H   0  0  0  0  0
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   15.8521    8.1285    1.2458 H   0  0  0  0  0
   17.9482    9.3652    0.8622 H   0  0  0  0  0
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   18.1215    4.5546    2.0764 H   0  0  0  0  0
   21.2279    7.9394    1.0975 H   0  0  0  0  0
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M  CHG  2  32   1  43  -1
M  END

>  <Chemical Name>
CHEMBL540148

>  <PubChem CID>
45266474

>  <Formula>
C31H39IN4O6S

>  <Molecular Weight>
722.639000

>  <IUPAC Name>
propan-2-yl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)OC(=O)C1=CC=C(S1)NC(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3CCC[N+](C3)(C)CC4=CC=C(C=C4)O.[I-]

>  <Isomeric SMILES>
CC(C)OC(=O)C1=CC=C(S1)NC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@H]3CCC[N+](C3)(C)CC4=CC=C(C=C4)O.[I-]

>  <InChI Std. ID>
InChI=1S/C31H38N4O6S.HI/c1-20(2)41-30(39)27-14-15-28(42-27)34-31(40)33-26(17-21-6-10-24(36)11-7-21)29(38)32-23-5-4-16-35(3,19-23)18-22-8-12-25(37)13-9-22;/h6-15,20,23,26H,4-5,16-19H2,1-3H3,(H4-,32,33,34,36,37,38,39,40);1H/t23-,26-,35?;/m0./s1

>  <InChI Key>
ASIDMQKXUIKLCY-ZIIGJBQBSA-N

