
 CHEMBL80686

 74 77  0  0  0  0  0  0  0  0999 V2000
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    8.0651   -3.1825   -7.2402 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL80686

>  <PubChem CID>
44316331

>  <Formula>
C28H40N2O4

>  <Molecular Weight>
468.638000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(N(C1)CCCCCCN2CCCC2CC3=CC(=C(C=C3)O)O)CC4=CC(=C(C=C4)O)O

>  <Isomeric SMILES>
C1C[C@H](N(C1)CCCCCCN2CCC[C@H]2CC3=CC(=C(C=C3)O)O)CC4=CC(=C(C=C4)O)O

>  <InChI Std. ID>
InChI=1S/C28H40N2O4/c31-25-11-9-21(19-27(25)33)17-23-7-5-15-29(23)13-3-1-2-4-14-30-16-6-8-24(30)18-22-10-12-26(32)28(34)20-22/h9-12,19-20,23-24,31-34H,1-8,13-18H2/t23-,24-/m0/s1

>  <InChI Key>
VQJOREUOQIWUDM-ZEQRLZLVSA-N

