
 CHEMBL2208067

 65 66  0  0  0  0  0  0  0  0999 V2000
    3.1875   -8.8813   -0.8716 C   0  0  0  0  0
    3.9661   -7.6557   -0.4995 C   0  0  0  0  0
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    5.5902   -2.1410   -0.5840 O   0  0  0  0  0
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   11.0572   -3.5220   -1.5685 N   0  0  0  0  0
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   13.7628   -6.0362    1.9980 C   0  0  0  0  0
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   13.2911   -3.4053   -2.5460 C   0  0  0  0  0
   13.2011   -4.5800   -2.8966 O   0  0  0  0  0
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    2.8987   -9.4389    0.0250 H   0  0  0  0  0
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    7.3967   -2.3131   -2.0272 H   0  0  0  0  0
    8.7115   -4.5325   -0.5577 H   0  0  0  0  0
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    6.5726   -5.5530   -2.6406 H   0  0  0  0  0
    7.6931   -6.5183   -1.6781 H   0  0  0  0  0
    8.7420   -7.3583   -3.8507 H   0  0  0  0  0
    7.5574   -6.4201   -4.7343 H   0  0  0  0  0
    8.7039   -8.6531   -2.0630 H   0  0  0  0  0
    8.0065  -10.1513   -1.6526 H   0  0  0  0  0
    5.2342   -9.7738   -3.5007 H   0  0  0  0  0
    5.8784  -10.4707   -2.1293 H   0  0  0  0  0
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   15.7366   -5.8807    1.1516 H   0  0  0  0  0
   13.9870   -6.9468    2.5473 H   0  0  0  0  0
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   11.2148   -3.8598    1.4497 H   0  0  0  0  0
   14.3135   -1.6248   -2.9206 H   0  0  0  0  0
   14.9684   -3.0554   -3.6378 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
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 28 29  1  0  0  0
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 29 62  1  0  0  0
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 33 64  1  0  0  0
 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208067

>  <PubChem CID>
71459799

>  <Formula>
C24H32N6O3

>  <Molecular Weight>
452.559000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-(4-methylphenyl)acetyl]amino]pentanamide

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N

>  <Isomeric SMILES>
CC1=CC=C(C=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/C24H32N6O3/c1-16-9-11-18(12-10-16)15-21(31)29-19(8-5-13-28-24(26)27)23(33)30-20(22(25)32)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H2,25,32)(H,29,31)(H,30,33)(H4,26,27,28)/t19-,20-/m0/s1

>  <InChI Key>
NNSFYCDAFUAAQA-PMACEKPBSA-N

