
 CHEMBL341343

 61 64  0  0  0  0  0  0  0  0999 V2000
    0.3038    0.3097   -2.3786 C   0  0  0  0  0
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    0.9263   -0.5896   -2.2805 H   0  0  0  0  0
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    0.1433    2.9199   -3.0239 H   0  0  0  0  0
    2.1395    4.3622   -3.1515 H   0  0  0  0  0
    3.1746    6.4344   -2.2965 H   0  0  0  0  0
    2.5551    7.3121   -0.0610 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
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 32 33  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL341343

>  <PubChem CID>
11048458

>  <Formula>
C27H28N4O2

>  <Molecular Weight>
440.547000

>  <IUPAC Name>
1-[2-[(4-benzylpiperidin-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1CC2=CC=CC=C2)CC3=C(C=CC(=C3)O)NC(=O)NC4=CC=CC(=C4)C#N

>  <Isomeric SMILES>
C1CN(CCC1CC2=CC=CC=C2)CC3=C(C=CC(=C3)O)NC(=O)NC4=CC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C27H28N4O2/c28-18-22-7-4-8-24(16-22)29-27(33)30-26-10-9-25(32)17-23(26)19-31-13-11-21(12-14-31)15-20-5-2-1-3-6-20/h1-10,16-17,21,32H,11-15,19H2,(H2,29,30,33)

>  <InChI Key>
AUYJORIOBVNNLQ-UHFFFAOYSA-N

