
 CHEMBL2113280

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.8844   -2.8019   -1.8359 C   0  0  0  0  0
    2.9085   -3.7656   -1.6356 C   0  0  0  0  0
    1.7834   -3.4646   -0.8633 C   0  0  0  0  0
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    2.4477    0.0649    0.0286 C   0  0  0  0  0
    1.3584    0.3871    0.8298 C   0  0  0  0  0
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   -3.0141   -2.4397   -2.7952 C   0  0  0  0  0
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    1.4707   -9.5207    0.0764 N   0  0  0  0  0
    1.1242  -10.3231   -0.8540 C   0  0  0  0  0
    0.5253  -10.0925   -2.0414 N   0  0  0  0  0
    1.3347  -11.6486   -0.6995 N   0  0  0  0  0
   -1.6532   -5.6924    2.4545 N   0  0  0  0  0
    4.7677   -3.0319   -2.4257 H   0  0  0  0  0
    3.0156   -4.7529   -2.0775 H   0  0  0  0  0
    1.0268   -4.2306   -0.7674 H   0  0  0  0  0
    4.4875   -0.7842   -1.4663 H   0  0  0  0  0
    3.1930    0.8320   -0.1756 H   0  0  0  0  0
    1.2607    1.3908    1.2353 H   0  0  0  0  0
   -0.4094   -0.3193    1.7981 H   0  0  0  0  0
   -0.9052   -2.5925    2.0651 H   0  0  0  0  0
    0.0837   -3.8213    1.3821 H   0  0  0  0  0
   -2.1469   -1.2116    0.2864 H   0  0  0  0  0
   -3.4801   -2.2642   -0.0530 H   0  0  0  0  0
   -0.4275   -0.5578   -1.8897 H   0  0  0  0  0
   -0.8215   -0.6987   -4.3466 H   0  0  0  0  0
   -2.6340   -1.8373   -6.1609 H   0  0  0  0  0
   -4.6555   -3.2865   -6.2293 H   0  0  0  0  0
   -5.6266   -4.1817   -4.1389 H   0  0  0  0  0
   -4.6139   -3.6485   -1.9526 H   0  0  0  0  0
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    0.4679   -5.6913    0.7966 H   0  0  0  0  0
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    1.3514   -7.7439   -1.1002 H   0  0  0  0  0
    0.5191   -9.1261   -2.3384 H   0  0  0  0  0
    0.8781  -10.6976   -2.7738 H   0  0  0  0  0
    1.6301  -11.8321    0.2549 H   0  0  0  0  0
    0.5111  -12.1919   -0.9243 H   0  0  0  0  0
   -2.5965   -5.4972    2.7942 H   0  0  0  0  0
   -1.0619   -4.9350    2.7785 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
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 25 33  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
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 27 28  1  0  0  0
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 28 29  1  0  0  0
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 29 30  2  0  0  0
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 30 31  1  0  0  0
 31 58  1  0  0  0
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 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113280

>  <PubChem CID>
71461662

>  <Formula>
C26H30N6O

>  <Molecular Weight>
442.567000

>  <IUPAC Name>
(2S)-2-amino-5-(diaminomethylideneamino)-N-(1H-indol-3-ylmethyl)-N-(naphthalen-1-ylmethyl)pentanamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2CN(CC3=CNC4=CC=CC=C43)C(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2CN(CC3=CNC4=CC=CC=C43)C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C26H30N6O/c27-23(12-6-14-30-26(28)29)25(33)32(17-20-15-31-24-13-4-3-11-22(20)24)16-19-9-5-8-18-7-1-2-10-21(18)19/h1-5,7-11,13,15,23,31H,6,12,14,16-17,27H2,(H4,28,29,30)/t23-/m0/s1

>  <InChI Key>
BJCYJTZOIYTVTC-QHCPKHFHSA-N

