
 CHEMBL230490

 65 67  0  0  0  0  0  0  0  0999 V2000
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    5.1368    6.3189    5.3200 O   0  0  0  0  0
    6.2546    3.7300    5.4656 C   0  0  0  0  0
    6.2246    2.3062    5.5180 O   0  0  0  0  0
    6.1753    2.7296    0.2173 O   0  0  0  0  0
    1.3566    0.9130    0.8960 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL230490

>  <PubChem CID>
11214499

>  <Formula>
C27H30Cl2N2O4

>  <Molecular Weight>
517.447000

>  <IUPAC Name>
N-[(3,4-dichlorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CC=CC(=C1)CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)NCC(C3=CC(=C(C=C3)O)CO)O

>  <Isomeric SMILES>
C[C@H](CC1=CC=CC(=C1)CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)NC[C@@H](C3=CC(=C(C=C3)O)CO)O

>  <InChI Std. ID>
InChI=1S/C27H30Cl2N2O4/c1-17(30-15-26(34)21-6-8-25(33)22(13-21)16-32)9-18-3-2-4-19(10-18)12-27(35)31-14-20-5-7-23(28)24(29)11-20/h2-8,10-11,13,17,26,30,32-34H,9,12,14-16H2,1H3,(H,31,35)/t17-,26+/m1/s1

>  <InChI Key>
AOJZKEWJJYTGIX-QUGAMOGWSA-N

