
 CHEMBL3360834

 76 79  0  0  0  0  0  0  0  0999 V2000
    0.4588    1.4505    0.8304 C   0  0  0  0  0
   -1.0377    1.5858    1.1073 C   0  0  0  0  0
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    3.4169   -2.1381   -0.9359 C   0  0  0  0  0
    3.8826   -3.2507   -0.6710 O   0  0  0  0  0
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    0.2661   -2.0388    0.8689 H   0  0  0  0  0
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    3.0723    0.6098    0.4322 H   0  0  0  0  0
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    2.9515   -1.8420    0.9922 H   0  0  0  0  0
    4.0446   -2.3250   -2.9577 H   0  0  0  0  0
    1.4028   -0.8138   -2.5686 H   0  0  0  0  0
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    2.5759   -2.2391   -4.9959 H   0  0  0  0  0
    2.5613   -0.4911   -4.7948 H   0  0  0  0  0
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    5.0426   -0.4117   -2.0739 H   0  0  0  0  0
    4.2398   -0.0530   -3.4414 H   0  0  0  0  0
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    1.0988    1.8027    4.0178 H   0  0  0  0  0
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   -1.4939   -2.2590    5.1699 H   0  0  0  0  0
    0.0559   -2.2988    3.2492 H   0  0  0  0  0
   -3.5205    0.9430    1.5756 H   0  0  0  0  0
   -3.8159   -0.0779    0.1894 H   0  0  0  0  0
   -3.7912    3.3670    1.3311 H   0  0  0  0  0
   -4.4663    5.7396    1.1400 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
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  8  9  1  0  0  0
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  9 10  2  0  0  0
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 37 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3360834

>  <PubChem CID>
118724540

>  <Formula>
C29H39N7O

>  <Molecular Weight>
501.679000

>  <IUPAC Name>
(2S)-2-amino-N-[[4-anilino-1-(naphthalen-2-ylmethyl)piperidin-4-yl]methyl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1(CNC(=O)C(CCCN=C(N)N)N)NC2=CC=CC=C2)CC3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
C1CN(CCC1(CNC(=O)[C@H](CCCN=C(N)N)N)NC2=CC=CC=C2)CC3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C29H39N7O/c30-26(11-6-16-33-28(31)32)27(37)34-21-29(35-25-9-2-1-3-10-25)14-17-36(18-15-29)20-22-12-13-23-7-4-5-8-24(23)19-22/h1-5,7-10,12-13,19,26,35H,6,11,14-18,20-21,30H2,(H,34,37)(H4,31,32,33)/t26-/m0/s1

>  <InChI Key>
KUSIVFVMUFMYRY-SANMLTNESA-N

