
 CHEMBL3361421

 59 61  0  0  0  0  0  0  0  0999 V2000
    0.6296    1.1948    0.0652 C   0  0  0  0  0
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    2.4574    0.3896    2.5990 C   0  0  0  0  0
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    6.6301   -2.2048   -1.0001 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
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  6 16  1  0  0  0
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  7  8  1  0  0  0
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  8 42  1  0  0  0
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  9 10  2  0  0  0
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 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3361421

>  <PubChem CID>
118724982

>  <Formula>
C22H28Cl2N6O

>  <Molecular Weight>
463.407000

>  <IUPAC Name>
N-[[1-benzyl-4-(3,4-dichloroanilino)piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C22H28Cl2N6O/c23-18-7-6-17(12-19(18)24)29-22(15-28-20(31)13-27-21(25)26)8-10-30(11-9-22)14-16-4-2-1-3-5-16/h1-7,12,29H,8-11,13-15H2,(H,28,31)(H4,25,26,27)

>  <InChI Key>
JPABNGMHNZSXOV-UHFFFAOYSA-N

