
 CHEMBL341928

 77 80  0  0  0  0  0  0  0  0999 V2000
    1.3925    0.8762   -5.9666 C   0  0  0  0  0
    2.0655    0.9374   -4.6199 C   0  0  0  0  0
    1.7899   -0.0013   -3.5957 C   0  0  0  0  0
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    2.4060   -1.0021   -1.3160 C   0  0  0  0  0
    0.7783   -1.0625   -3.8879 C   0  0  0  0  0
    1.1388   -2.0313   -4.5540 O   0  0  0  0  0
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    4.3748    2.8494   -2.9843 H   0  0  0  0  0
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    3.3651   -1.1454   -0.8038 H   0  0  0  0  0
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   -4.1559   -3.8614   -0.3065 H   0  0  0  0  0
   -4.2994   -4.0717   -2.0555 H   0  0  0  0  0
   -9.5428   -3.8950    2.3500 H   0  0  0  0  0
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  -11.8833   -0.7829    1.0122 H   0  0  0  0  0
  -10.5413   -2.3580   -1.0533 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL341928

>  <PubChem CID>
5496103

>  <Formula>
C30H39BrN4O3

>  <Molecular Weight>
583.571000

>  <IUPAC Name>
2-[(E)-[(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methylpiperidin-4-yl]piperidin-4-yl]methylidene]amino]oxy-N-methylacetamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOCC(=O)NC)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N\OCC(=O)NC)/C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C30H39BrN4O3/c1-21-6-5-7-22(2)27(21)29(37)34-18-14-30(3,15-19-34)35-16-12-24(13-17-35)28(33-38-20-26(36)32-4)23-8-10-25(31)11-9-23/h5-11,24H,12-20H2,1-4H3,(H,32,36)/b33-28-

>  <InChI Key>
AKFKVWRGZGPBHW-MDVFONAFSA-N

