
 CHEMBL2208059

 64 65  0  0  0  0  0  0  0  0999 V2000
    6.5045    4.3780    4.8234 C   0  0  0  0  0
    6.9441    3.0754    5.0507 C   0  0  0  0  0
    6.8359    2.1129    4.0442 C   0  0  0  0  0
    6.2618    2.4403    2.8073 C   0  0  0  0  0
    5.8415    3.7599    2.5855 C   0  0  0  0  0
    5.9614    4.7221    3.5882 C   0  0  0  0  0
    6.1145    1.4118    1.7094 C   0  0  0  0  0
    5.3463    0.1290    2.0824 C   0  0  0  0  0
    3.8477    0.3877    2.3546 C   0  0  0  0  0
    2.9569   -0.0558    1.6276 O   0  0  0  0  0
    3.5192    1.0998    3.4679 N   0  0  0  0  0
    5.3796   -0.8445    0.9850 N   0  0  0  0  0
    6.5082   -1.5331    0.6133 C   0  0  0  0  0
    7.6022   -1.3150    1.1254 O   0  0  0  0  0
    6.3029   -2.4718   -0.6007 C   0  0  0  0  0
    7.4135   -3.5297   -0.6968 C   0  0  0  0  0
    7.4559   -4.4958    0.4966 C   0  0  0  0  0
    8.6125   -5.4907    0.3863 C   0  0  0  0  0
    8.3605   -6.3920   -0.7288 N   0  0  0  0  0
    9.1712   -6.4755   -1.7101 C   0  0  0  0  0
   10.3344   -5.8368   -1.9608 N   0  0  0  0  0
    8.8954   -7.3261   -2.7222 N   0  0  0  0  0
    4.9614   -3.0584   -0.5942 N   0  0  0  0  0
    4.4080   -3.5780   -1.7394 C   0  0  0  0  0
    4.8962   -3.5094   -2.8571 O   0  0  0  0  0
    3.1282   -4.2700   -1.4658 C   0  0  0  0  0
    2.8920   -5.4685   -2.0220 C   0  0  0  0  0
    1.6618   -6.2360   -1.7807 C   0  0  0  0  0
    0.3988   -5.6282   -1.7667 C   0  0  0  0  0
   -0.7412   -6.3993   -1.5461 C   0  0  0  0  0
   -0.6489   -7.7703   -1.3431 C   0  0  0  0  0
    0.6004   -8.3864   -1.3750 C   0  0  0  0  0
    1.7501   -7.6235   -1.5993 C   0  0  0  0  0
   -1.9847   -5.8385   -1.5269 O   0  0  0  0  0
    6.6000    5.1298    5.6031 H   0  0  0  0  0
    7.3842    2.8128    6.0098 H   0  0  0  0  0
    7.2101    1.1087    4.2354 H   0  0  0  0  0
    5.4210    4.0511    1.6245 H   0  0  0  0  0
    5.6379    5.7434    3.4012 H   0  0  0  0  0
    7.1292    1.1638    1.3737 H   0  0  0  0  0
    5.6243    1.8709    0.8397 H   0  0  0  0  0
    5.7799   -0.3585    2.9623 H   0  0  0  0  0
    4.1946    1.6197    4.0149 H   0  0  0  0  0
    2.5405    1.3107    3.6158 H   0  0  0  0  0
    4.5087   -1.0132    0.4849 H   0  0  0  0  0
    6.3703   -1.8330   -1.4901 H   0  0  0  0  0
    8.3833   -3.0258   -0.7828 H   0  0  0  0  0
    7.2774   -4.1027   -1.6220 H   0  0  0  0  0
    6.5074   -5.0421    0.5705 H   0  0  0  0  0
    7.5768   -3.9359    1.4296 H   0  0  0  0  0
    8.6507   -6.0886    1.3042 H   0  0  0  0  0
    9.5638   -4.9534    0.3334 H   0  0  0  0  0
   10.4867   -5.0007   -1.4129 H   0  0  0  0  0
   10.4523   -5.6414   -2.9483 H   0  0  0  0  0
    8.0918   -7.8969   -2.4759 H   0  0  0  0  0
    9.6875   -7.9088   -2.9629 H   0  0  0  0  0
    4.5772   -3.3385    0.2989 H   0  0  0  0  0
    2.4298   -3.7768   -0.7994 H   0  0  0  0  0
    3.6423   -5.9382   -2.6521 H   0  0  0  0  0
    0.3084   -4.5602   -1.9384 H   0  0  0  0  0
   -1.5465   -8.3567   -1.1702 H   0  0  0  0  0
    0.6790   -9.4606   -1.2266 H   0  0  0  0  0
    2.7172   -8.1229   -1.6205 H   0  0  0  0  0
   -1.9036   -4.8955   -1.7456 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
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 15 23  1  0  0  0
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 17 18  1  0  0  0
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 23 24  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208059

>  <PubChem CID>
71463253

>  <Formula>
C24H30N6O4

>  <Molecular Weight>
466.542000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentanamide

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C24H30N6O4/c25-22(33)20(15-16-6-2-1-3-7-16)30-23(34)19(10-5-13-28-24(26)27)29-21(32)12-11-17-8-4-9-18(31)14-17/h1-4,6-9,11-12,14,19-20,31H,5,10,13,15H2,(H2,25,33)(H,29,32)(H,30,34)(H4,26,27,28)/b12-11+/t19-,20-/m0/s1

>  <InChI Key>
JWFAHWONYTYVHH-ARZGSZHJSA-N

