
 CHEMBL229792

 68 71  0  0  0  0  0  0  0  0999 V2000
    4.2845   -1.3816   -0.3494 C   0  0  0  0  0
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    6.7042    2.2892    0.1465 H   0  0  0  0  0
  1  2  1  0  0  0
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  3  6  1  0  0  0
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 32 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229792

>  <PubChem CID>
44424064

>  <Formula>
C27H36ClN3O

>  <Molecular Weight>
454.055000

>  <IUPAC Name>
4-[2-(3-chlorophenyl)ethyl]-1-[(2S)-6-(diethylaminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-2-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN(CC)CC1=CC2=C(CC(CC2)N3CCN(CC3=O)CCC4=CC(=CC=C4)Cl)C=C1

>  <Isomeric SMILES>
CCN(CC)CC1=CC2=C(C[C@H](CC2)N3CCN(CC3=O)CCC4=CC(=CC=C4)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C27H36ClN3O/c1-3-29(4-2)19-22-8-9-24-18-26(11-10-23(24)16-22)31-15-14-30(20-27(31)32)13-12-21-6-5-7-25(28)17-21/h5-9,16-17,26H,3-4,10-15,18-20H2,1-2H3/t26-/m0/s1

>  <InChI Key>
AFQWTQIBSNHRRF-SANMLTNESA-N

