
 CHEMBL3361435

 66 69  0  0  0  0  0  0  0  0999 V2000
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    8.1000    0.7971   -4.9422 H   0  0  0  0  0
    7.7576    1.5056   -2.6062 H   0  0  0  0  0
    6.2632    2.3884   -0.8258 H   0  0  0  0  0
    4.0551    3.1377   -0.0899 H   0  0  0  0  0
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    1.6267    1.8863    0.8660 H   0  0  0  0  0
    3.0283    0.6556   -0.9669 H   0  0  0  0  0
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  1  6  1  0  0  0
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  3  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3361435

>  <PubChem CID>
118724994

>  <Formula>
C27H33N5O

>  <Molecular Weight>
443.595000

>  <IUPAC Name>
N-[[1-benzyl-4-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1(CC2=CC3=CC=CC=C3C=C2)CNC(=O)CN=C(N)N)CC4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCC1(CC2=CC3=CC=CC=C3C=C2)CNC(=O)CN=C(N)N)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H33N5O/c28-26(29)30-18-25(33)31-20-27(17-22-10-11-23-8-4-5-9-24(23)16-22)12-14-32(15-13-27)19-21-6-2-1-3-7-21/h1-11,16H,12-15,17-20H2,(H,31,33)(H4,28,29,30)

>  <InChI Key>
KWCCRLUVBBXLLW-UHFFFAOYSA-N

