
 CHEMBL3360833

 73 75  0  0  0  0  0  0  0  0999 V2000
    0.4050    1.0620    0.9162 C   0  0  0  0  0
   -1.1097    1.2157    1.0661 C   0  0  0  0  0
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    3.4133   -2.4321   -0.9324 C   0  0  0  0  0
    3.8091   -3.5875   -0.7540 O   0  0  0  0  0
    3.5633   -1.7590   -2.3166 C   0  0  0  0  0
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   -6.1234    1.5578   -1.2603 C   0  0  0  0  0
    0.6669    1.4957   -0.0593 H   0  0  0  0  0
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    0.1489   -2.4028    0.5643 H   0  0  0  0  0
    0.1450   -1.3286   -0.8165 H   0  0  0  0  0
    3.0410    0.1670    0.7297 H   0  0  0  0  0
    2.1780    0.0078   -0.7912 H   0  0  0  0  0
    2.8051   -2.3192    0.9768 H   0  0  0  0  0
    4.1928   -2.4361   -2.9099 H   0  0  0  0  0
    1.5911   -0.8519   -2.5473 H   0  0  0  0  0
    1.6567   -2.5509   -2.9524 H   0  0  0  0  0
    2.9049   -2.0145   -5.0408 H   0  0  0  0  0
    2.9246   -0.3058   -4.6195 H   0  0  0  0  0
    0.4324   -0.2445   -4.6291 H   0  0  0  0  0
    0.3603   -1.9367   -5.0667 H   0  0  0  0  0
    1.2537   -3.2167   -6.5076 H   0  0  0  0  0
    1.6946   -3.2683   -8.1151 H   0  0  0  0  0
    1.2202   -0.0591   -8.8042 H   0  0  0  0  0
    0.6442   -1.5165   -9.3727 H   0  0  0  0  0
    5.1972   -0.6817   -1.7434 H   0  0  0  0  0
    4.5307   -0.1423   -3.1249 H   0  0  0  0  0
    2.0225   -0.2329    2.7242 H   0  0  0  0  0
    0.6078    1.0851    4.1393 H   0  0  0  0  0
   -1.1732    0.9458    5.8345 H   0  0  0  0  0
   -2.5230   -1.1247    6.0613 H   0  0  0  0  0
   -2.0554   -3.0680    4.5887 H   0  0  0  0  0
   -0.2656   -2.9381    2.8928 H   0  0  0  0  0
   -3.6224    0.4025    1.2848 H   0  0  0  0  0
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   -3.5003    2.0093   -1.3453 H   0  0  0  0  0
   -3.3727    2.7255    0.2511 H   0  0  0  0  0
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   -7.7642    2.7811    2.0322 H   0  0  0  0  0
   -9.1863    2.0585    0.1323 H   0  0  0  0  0
   -8.1366    1.2722   -1.9732 H   0  0  0  0  0
   -5.6766    1.2020   -2.1861 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
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  5  6  1  0  0  0
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  6 20  1  0  0  0
  6  7  1  0  0  0
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  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 11 12  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 26 64  1  0  0  0
 27 28  1  0  0  0
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 31 32  2  0  0  0
 31 70  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 33 34  2  0  0  0
 33 72  1  0  0  0
 34 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3360833

>  <PubChem CID>
118724539

>  <Formula>
C26H39N7O

>  <Molecular Weight>
465.646000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1(CNC(=O)C(CCCN=C(N)N)N)NC2=CC=CC=C2)CCC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCC1(CNC(=O)[C@H](CCCN=C(N)N)N)NC2=CC=CC=C2)CCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C26H39N7O/c27-23(12-7-16-30-25(28)29)24(34)31-20-26(32-22-10-5-2-6-11-22)14-18-33(19-15-26)17-13-21-8-3-1-4-9-21/h1-6,8-11,23,32H,7,12-20,27H2,(H,31,34)(H4,28,29,30)/t23-/m0/s1

>  <InChI Key>
SAFSCKKDYNYXHK-QHCPKHFHSA-N

