
 CHEMBL506518

 93 94  0  0  0  0  0  0  0  0999 V2000
    3.0252    1.8240    2.8837 C   0  0  0  0  0
    3.9973    1.3589    1.8502 C   0  0  0  0  0
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  -13.3660  -11.1215   -9.2310 H   0  0  0  0  0
  -15.0956  -10.7925   -9.5394 H   0  0  0  0  0
  -14.7227  -12.8690  -10.0247 H   0  0  0  0  0
  -14.4192  -14.1023   -4.8914 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL506518

>  <PubChem CID>
42625586

>  <Formula>
C32H50N2O8S

>  <Molecular Weight>
622.818000

>  <IUPAC Name>
acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[4-(3-piperidin-1-ylsulfonylphenyl)butoxy]hexylamino]ethyl]phenol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(=O)O.C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)CCCCOCCCCCCNCC(C3=CC(=C(C=C3)O)CO)O

>  <Isomeric SMILES>
CC(=O)O.C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)CCCCOCCCCCCNC[C@@H](C3=CC(=C(C=C3)O)CO)O

>  <InChI Std. ID>
InChI=1S/C30H46N2O6S.C2H4O2/c33-24-27-22-26(14-15-29(27)34)30(35)23-31-16-5-1-2-8-19-38-20-9-4-11-25-12-10-13-28(21-25)39(36,37)32-17-6-3-7-18-32;1-2(3)4/h10,12-15,21-22,30-31,33-35H,1-9,11,16-20,23-24H2;1H3,(H,3,4)/t30-;/m0./s1

>  <InChI Key>
ASGWGXWBDRYNIF-CZCBIWLKSA-N

