
 CHEMBL308295

 76 78  0  0  0  0  0  0  0  0999 V2000
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    3.8942  -12.0909   -7.4107 H   0  0  0  0  0
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    2.3440  -13.4319   -6.5033 H   0  0  0  0  0
    0.4290  -10.0546   -3.9638 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL308295

>  <PubChem CID>
10457445

>  <Formula>
C28H42N2O4

>  <Molecular Weight>
470.654000

>  <IUPAC Name>
4-[2-[6-[(2R)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN(CCCCCCN1CCCC1CC2=CC(=C(C=C2)O)O)CCC3=CC(=C(C=C3)O)O

>  <Isomeric SMILES>
CCCN(CCCCCCN1CCC[C@@H]1CC2=CC(=C(C=C2)O)O)CCC3=CC(=C(C=C3)O)O

>  <InChI Std. ID>
InChI=1S/C28H42N2O4/c1-2-14-29(18-13-22-9-11-25(31)27(33)20-22)15-5-3-4-6-16-30-17-7-8-24(30)19-23-10-12-26(32)28(34)21-23/h9-12,20-21,24,31-34H,2-8,13-19H2,1H3/t24-/m1/s1

>  <InChI Key>
NGGFFSQKRFAGBP-XMMPIXPASA-N

