
 CHEMBL3361416

 59 61  0  0  0  0  0  0  0  0999 V2000
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   -1.5603    0.0983    2.2210 C   0  0  0  0  0
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    6.4817    2.8587    2.4265 N   0  0  0  0  0
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    1.5615   -1.0686    3.8073 C   0  0  0  0  0
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    4.6092    2.4339    0.2740 H   0  0  0  0  0
    5.7968    1.0805    0.3334 H   0  0  0  0  0
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  1  6  1  0  0  0
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  1 31  1  0  0  0
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  2 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3361416

>  <PubChem CID>
118724977

>  <Formula>
C22H30N6O

>  <Molecular Weight>
394.523000

>  <IUPAC Name>
N-[(4-anilino-1-benzylpiperidin-4-yl)methyl]-2-(diaminomethylideneamino)acetamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1(CNC(=O)CN=C(N)N)NC2=CC=CC=C2)CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCC1(CNC(=O)CN=C(N)N)NC2=CC=CC=C2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H30N6O/c23-21(24)25-15-20(29)26-17-22(27-19-9-5-2-6-10-19)11-13-28(14-12-22)16-18-7-3-1-4-8-18/h1-10,27H,11-17H2,(H,26,29)(H4,23,24,25)

>  <InChI Key>
JOTDNJDIGBWICX-UHFFFAOYSA-N

