
 CHEMBL2208068

 66 67  0  0  0  0  0  0  0  0999 V2000
    3.7779   -2.1460    1.7802 C   0  0  0  0  0
    4.4663   -1.7169    0.6145 O   0  0  0  0  0
    4.9595   -0.4426    0.6147 C   0  0  0  0  0
    4.7613    0.5113    1.6097 C   0  0  0  0  0
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    6.0790    2.1039    0.3489 C   0  0  0  0  0
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    7.1649    1.5233   -1.8416 C   0  0  0  0  0
    6.7573    0.9188   -3.1726 C   0  0  0  0  0
    5.9068    1.4409   -3.8967 O   0  0  0  0  0
    7.3687   -0.2193   -3.6196 N   0  0  0  0  0
    8.3877   -1.0363   -2.9371 C   0  0  0  0  0
    8.2662   -2.4911   -3.4071 C   0  0  0  0  0
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    8.9166   -3.5604   -1.1468 C   0  0  0  0  0
    7.5420   -3.9812   -0.9029 N   0  0  0  0  0
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    5.9200   -4.6255    0.5560 N   0  0  0  0  0
    7.8391   -4.0045    1.4618 N   0  0  0  0  0
    9.8034   -0.4801   -3.2195 C   0  0  0  0  0
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    9.8936    0.3836   -4.2853 N   0  0  0  0  0
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    9.5627    0.0720   -7.6279 C   0  0  0  0  0
    9.3595   -0.9280   -8.5800 C   0  0  0  0  0
   10.4463   -1.6265   -9.1018 C   0  0  0  0  0
   11.7366   -1.3317   -8.6659 C   0  0  0  0  0
   11.9420   -0.3362   -7.7088 C   0  0  0  0  0
   11.5163    2.1954   -3.8025 C   0  0  0  0  0
   11.9213    3.2798   -4.2081 O   0  0  0  0  0
   11.4842    1.9472   -2.4571 N   0  0  0  0  0
    3.4975   -3.1941    1.6381 H   0  0  0  0  0
    2.8568   -1.5729    1.9251 H   0  0  0  0  0
    4.4222   -2.0915    2.6642 H   0  0  0  0  0
    4.1738    0.3000    2.4962 H   0  0  0  0  0
    5.1633    2.5278    2.2516 H   0  0  0  0  0
    6.5082    3.1009    0.2703 H   0  0  0  0  0
    5.8598   -0.8852   -1.2687 H   0  0  0  0  0
    8.2034    1.2772   -1.6010 H   0  0  0  0  0
    7.1475    2.6115   -1.9916 H   0  0  0  0  0
    7.0084   -0.5506   -4.5060 H   0  0  0  0  0
    8.2153   -0.9537   -1.8625 H   0  0  0  0  0
    8.5104   -2.5518   -4.4759 H   0  0  0  0  0
    7.2178   -2.8063   -3.3216 H   0  0  0  0  0
   10.2037   -3.2900   -2.8517 H   0  0  0  0  0
    8.9541   -4.4956   -3.0836 H   0  0  0  0  0
    9.1220   -2.5886   -0.6861 H   0  0  0  0  0
    9.6158   -4.2900   -0.7201 H   0  0  0  0  0
    5.4576   -4.8542   -0.3188 H   0  0  0  0  0
    5.9247   -5.4247    1.1759 H   0  0  0  0  0
    8.6734   -3.4387    1.3762 H   0  0  0  0  0
    7.2358   -3.6407    2.1908 H   0  0  0  0  0
    9.0243    0.7474   -4.6588 H   0  0  0  0  0
   11.9529    0.2575   -4.6059 H   0  0  0  0  0
   12.0122    2.0044   -6.4452 H   0  0  0  0  0
   10.2894    2.2359   -6.2867 H   0  0  0  0  0
    8.7037    0.6195   -7.2474 H   0  0  0  0  0
    8.3536   -1.1540   -8.9244 H   0  0  0  0  0
   10.2885   -2.3956   -9.8534 H   0  0  0  0  0
   12.5850   -1.8716   -9.0787 H   0  0  0  0  0
   12.9574   -0.1124   -7.3887 H   0  0  0  0  0
   11.4797    0.9839   -2.1261 H   0  0  0  0  0
   11.8625    2.6588   -1.8469 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
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  7  9  1  0  0  0
  8 41  1  0  0  0
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 32 33  2  0  0  0
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 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208068

>  <PubChem CID>
71452567

>  <Formula>
C24H32N6O4

>  <Molecular Weight>
468.558000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-(3-methoxyphenyl)acetyl]amino]pentanamide

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1)CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N

>  <InChI Std. ID>
InChI=1S/C24H32N6O4/c1-34-18-10-5-9-17(13-18)15-21(31)29-19(11-6-12-28-24(26)27)23(33)30-20(22(25)32)14-16-7-3-2-4-8-16/h2-5,7-10,13,19-20H,6,11-12,14-15H2,1H3,(H2,25,32)(H,29,31)(H,30,33)(H4,26,27,28)/t19-,20-/m0/s1

>  <InChI Key>
SJSMBICFNYKMIK-PMACEKPBSA-N

