
 CHEMBL227828

 66 70  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL227828

>  <PubChem CID>
16220913

>  <Formula>
C29H29N3O4S

>  <Molecular Weight>
515.628000

>  <IUPAC Name>
(3R)-N-[(4R)-7-(aminomethyl)-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COC2=C(C1NC(=O)CC(C3=CC=CC=C3)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4)C=CC(=C2)CN

>  <Isomeric SMILES>
C1COC2=C([C@@H]1NC(=O)C[C@H](C3=CC=CC=C3)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4)C=CC(=C2)CN

>  <InChI Std. ID>
InChI=1S/C29H29N3O4S/c30-19-20-10-13-25-26(14-15-36-28(25)16-20)31-29(33)18-27(22-7-2-1-3-8-22)32-37(34,35)24-12-11-21-6-4-5-9-23(21)17-24/h1-13,16-17,26-27,32H,14-15,18-19,30H2,(H,31,33)/t26-,27-/m1/s1

>  <InChI Key>
APFXRXGTYBRQJC-KAYWLYCHSA-N

