
 CHEMBL42472

 60 63  0  0  0  0  0  0  0  0999 V2000
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    4.3823   -3.7991    2.9139 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 34  1  0  0  0
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  5  6  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL42472

>  <PubChem CID>
11742834

>  <Formula>
C26H29NO4

>  <Molecular Weight>
419.521000

>  <IUPAC Name>
2-(2,6-dimethoxyphenoxy)-N-[[(2S,4R)-4-phenyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2CC(C3=CC=CC=C3O2)C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCCNC[C@@H]2C[C@@H](C3=CC=CC=C3O2)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H29NO4/c1-28-24-13-8-14-25(29-2)26(24)30-16-15-27-18-20-17-22(19-9-4-3-5-10-19)21-11-6-7-12-23(21)31-20/h3-14,20,22,27H,15-18H2,1-2H3/t20-,22+/m0/s1

>  <InChI Key>
DASDCIRXSWKVTA-RBBKRZOGSA-N

