
 CHEMBL3409037

 84 87  0  0  0  0  0  0  0  0999 V2000
    3.3919   -4.7279    2.0749 C   0  0  0  0  0
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   12.8607    0.0621   -2.9464 H   0  0  0  0  0
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   12.7023   -6.2087   -3.2008 H   0  0  0  0  0
   14.6019   -7.6117   -2.6528 H   0  0  0  0  0
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   15.1336   -2.3368    2.3592 H   0  0  0  0  0
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   12.0567   -4.9731    2.2042 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3409037

>  <PubChem CID>
118731354

>  <Formula>
C30H48N4O2

>  <Molecular Weight>
496.740000

>  <IUPAC Name>
1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]-7-[4-(2-propan-2-ylphenyl)piperazin-1-yl]heptan-1-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1=CC=CC=C1N2CCN(CC2)CCCCCCC(=O)N3CCCC3C(=O)N4CCCCC4

>  <Isomeric SMILES>
CC(C)C1=CC=CC=C1N2CCN(CC2)CCCCCCC(=O)N3CCC[C@H]3C(=O)N4CCCCC4

>  <InChI Std. ID>
InChI=1S/C30H48N4O2/c1-25(2)26-13-7-8-14-27(26)32-23-21-31(22-24-32)17-9-4-3-6-16-29(35)34-20-12-15-28(34)30(36)33-18-10-5-11-19-33/h7-8,13-14,25,28H,3-6,9-12,15-24H2,1-2H3/t28-/m0/s1

>  <InChI Key>
AIYQDXGDHMXECI-NDEPHWFRSA-N

