
 CHEMBL402501

 76 80  0  0  0  0  0  0  0  0999 V2000
    3.2392    0.2481    0.8057 C   0  0  0  0  0
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    5.1546    4.2012   -2.0572 O   0  0  0  0  0
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   -0.8254  -10.1362   -3.3172 H   0  0  0  0  0
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    2.7746    2.5335   -0.4953 H   0  0  0  0  0
    5.6713    2.0145   -0.6108 H   0  0  0  0  0
    4.7634    2.5178    0.8342 H   0  0  0  0  0
    4.1224    4.6574   -0.3618 H   0  0  0  0  0
    7.6625    3.4090   -0.9550 H   0  0  0  0  0
    7.0522    7.1234    2.2763 H   0  0  0  0  0
    5.1015    6.1678    1.1439 H   0  0  0  0  0
    9.2669    7.0385    2.5407 H   0  0  0  0  0
    9.9521    3.0792   -0.0355 H   0  0  0  0  0
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    4.5264    3.5454   -2.4193 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL402501

>  <PubChem CID>
11420492

>  <Formula>
C30H40N2O4

>  <Molecular Weight>
492.660000

>  <IUPAC Name>
N-(1-adamantyl)-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CC=CC(=C1)CC(=O)NC23CC4CC(C2)CC(C4)C3)NCC(C5=CC(=C(C=C5)O)CO)O

>  <Isomeric SMILES>
C[C@H](CC1=CC=CC(=C1)CC(=O)NC23CC4CC(C2)CC(C4)C3)NC[C@@H](C5=CC(=C(C=C5)O)CO)O

>  <InChI Std. ID>
InChI=1S/C30H40N2O4/c1-19(31-17-28(35)25-5-6-27(34)26(13-25)18-33)7-20-3-2-4-21(8-20)12-29(36)32-30-14-22-9-23(15-30)11-24(10-22)16-30/h2-6,8,13,19,22-24,28,31,33-35H,7,9-12,14-18H2,1H3,(H,32,36)/t19-,22?,23?,24?,28+,30?/m1/s1

>  <InChI Key>
AKGAYMDCLUSCDA-QLYZNEQGSA-N

