
 SCHEMBL3459521

101105  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL3459521

>  <PubChem CID>
11650548

>  <Formula>
C40H51N5O4S

>  <Molecular Weight>
697.939000

>  <IUPAC Name>
(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=NN=CN5CCC)CC(C)C

>  <Isomeric SMILES>
CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=NN=CN5CCC)CC(C)C

>  <InChI Std. ID>
InChI=1S/C40H51N5O4S/c1-5-7-22-48-23-24-49-36-15-10-31(11-16-36)32-12-19-38-34(25-32)26-33(9-8-21-44(38)27-30(3)4)40(46)42-35-13-17-37(18-14-35)50(47)28-39-43-41-29-45(39)20-6-2/h10-19,25-26,29-30H,5-9,20-24,27-28H2,1-4H3,(H,42,46)/b33-26+/t50-/m0/s1

>  <InChI Key>
AQXIPTPSJDOCRP-BPHJURSZSA-N

