
 CHEMBL100351

 78 82  0  0  0  0  0  0  0  0999 V2000
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   10.0807    1.0248    0.0999 N   0  0  0  0  0
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   13.3058    3.2510    4.0722 H   0  0  0  0  0
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   14.0736    2.4554    1.8935 H   0  0  0  0  0
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   16.7628    6.8136    6.0782 H   0  0  0  0  0
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   14.9328    6.3471   11.4844 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL100351

>  <PubChem CID>
10233153

>  <Formula>
C30H34N4O8S2

>  <Molecular Weight>
642.742000

>  <IUPAC Name>
1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]indole-4-carboxylic acid

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CS(=O)(=O)NC1=C(C=CC(=C1)C(CNCC2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)N4C=CC5=C(C=CC=C54)C(=O)O)O)O

>  <Isomeric SMILES>
CS(=O)(=O)NC1=C(C=CC(=C1)[C@H](CNCC2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)N4C=CC5=C(C=CC=C54)C(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C30H34N4O8S2/c1-43(39,40)32-26-17-21(5-10-28(26)35)29(36)19-31-18-20-11-14-33(15-12-20)44(41,42)23-8-6-22(7-9-23)34-16-13-24-25(30(37)38)3-2-4-27(24)34/h2-10,13,16-17,20,29,31-32,35-36H,11-12,14-15,18-19H2,1H3,(H,37,38)/t29-/m0/s1

>  <InChI Key>
ANBDOUDERJFOEE-LJAQVGFWSA-N

