
 CHEMBL439560

 75 78  0  0  0  0  0  0  0  0999 V2000
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    1.4609    3.3572    1.6755 H   0  0  0  0  0
    0.2121    2.4805    2.5698 H   0  0  0  0  0
   -0.0248    2.8520    0.8531 H   0  0  0  0  0
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    4.4045   -0.0379   -5.8734 H   0  0  0  0  0
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    6.8601    4.6904   -1.8056 H   0  0  0  0  0
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    5.6362    3.4468   -3.4199 H   0  0  0  0  0
    6.3214    2.3030   -2.2449 H   0  0  0  0  0
    7.1663    6.6342   -1.7034 H   0  0  0  0  0
    7.5293    9.1032   -1.3157 H   0  0  0  0  0
    5.8498    9.2771   -0.8812 H   0  0  0  0  0
    8.2079    8.5507   -3.6644 H   0  0  0  0  0
    7.6088    8.8296   -6.0415 H   0  0  0  0  0
    3.4864    9.4157   -4.9495 H   0  0  0  0  0
    4.0701    9.1452   -2.5720 H   0  0  0  0  0
    5.6156    7.2372    1.7656 H   0  0  0  0  0
    6.3795    8.7980    1.3186 H   0  0  0  0  0
    8.3900    8.2810    2.4820 H   0  0  0  0  0
    7.2079    7.5514    3.5814 H   0  0  0  0  0
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    4.7074    0.6511    0.1228 H   0  0  0  0  0
    4.5105   -0.9426   -0.1115 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL439560

>  <PubChem CID>
23661656

>  <Formula>
C29H36ClF3N4O2

>  <Molecular Weight>
565.078000

>  <IUPAC Name>
1-[(2R)-1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]pyrrolidin-2-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C1=C(C=CC(=C1)C(F)(F)F)N2CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)N4CCCC4=O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C1=C(C=CC(=C1)C(F)(F)F)N2CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)N4CCCC4=O)N

>  <InChI Std. ID>
InChI=1S/C29H36ClF3N4O2/c1-19(2)16-24(34)23-18-21(29(31,32)33)7-10-25(23)35-12-14-36(15-13-35)28(39)26(37-11-3-4-27(37)38)17-20-5-8-22(30)9-6-20/h5-10,18-19,24,26H,3-4,11-17,34H2,1-2H3/t24-,26+/m0/s1

>  <InChI Key>
GWQJQMUYAJRYAV-AZGAKELHSA-N

