
 CHEMBL467586

 75 77  0  0  0  0  0  0  0  0999 V2000
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    0.8506   -6.7537    3.5363 H   0  0  0  0  0
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   -5.1483   -8.1856    3.0943 H   0  0  0  0  0
    3.3657    2.7338   -0.7068 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL467586

>  <PubChem CID>
44577092

>  <Formula>
C28H38Cl2N4O3

>  <Molecular Weight>
549.537000

>  <IUPAC Name>
N-[(1S)-1-[5-chloro-2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]phenyl]-2-methylpropyl]-2-(methylamino)acetamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(C1=C(C=CC(=C1)Cl)N2CCN(CC2)C(=O)C(C)CC3=C(C=C(C=C3)Cl)OC)NC(=O)CNC

>  <Isomeric SMILES>
C[C@H](CC1=C(C=C(C=C1)Cl)OC)C(=O)N2CCN(CC2)C3=C(C=C(C=C3)Cl)[C@H](C(C)C)NC(=O)CNC

>  <InChI Std. ID>
InChI=1S/C28H38Cl2N4O3/c1-18(2)27(32-26(35)17-31-4)23-15-21(29)8-9-24(23)33-10-12-34(13-11-33)28(36)19(3)14-20-6-7-22(30)16-25(20)37-5/h6-9,15-16,18-19,27,31H,10-14,17H2,1-5H3,(H,32,35)/t19-,27+/m1/s1

>  <InChI Key>
CETOWTIWZXCWLA-WINIVTDRSA-N

