
 CHEMBL2208303

 63 64  0  0  0  0  0  0  0  0999 V2000
   -1.3835   -0.7116   -0.0087 C   0  0  0  0  0
   -0.7670   -0.4400   -1.2270 C   0  0  0  0  0
    0.6252   -0.3902   -1.3088 C   0  0  0  0  0
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    2.9265   -0.5700   -0.2663 C   0  0  0  0  0
    3.6299   -1.7857   -0.8898 C   0  0  0  0  0
    3.3380   -1.9128   -2.3935 C   0  0  0  0  0
    3.9900   -1.3211   -3.2526 O   0  0  0  0  0
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    5.8442   -2.2635    0.1555 C   0  0  0  0  0
    5.3588   -3.0188    0.9964 O   0  0  0  0  0
    7.3581   -1.9882    0.0679 C   0  0  0  0  0
    7.8018   -1.1816    1.2947 C   0  0  0  0  0
    9.3131   -0.9166    1.3254 C   0  0  0  0  0
    9.7364   -0.0423    2.5056 C   0  0  0  0  0
    9.3839   -0.7215    3.7486 N   0  0  0  0  0
    9.6817   -0.1631    4.8564 C   0  0  0  0  0
   10.3215    1.0015    5.1011 N   0  0  0  0  0
    9.3280   -0.7502    6.0201 N   0  0  0  0  0
    8.0115   -3.2883    0.0081 N   0  0  0  0  0
    9.0621   -3.5301   -0.8356 C   0  0  0  0  0
    9.5417   -2.6972   -1.5932 O   0  0  0  0  0
    9.5594   -4.9234   -0.7514 C   0  0  0  0  0
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   10.9314   -6.7444   -1.7210 C   0  0  0  0  0
   11.1031   -7.3521   -2.9717 C   0  0  0  0  0
   11.5817   -8.6605   -3.0675 C   0  0  0  0  0
   11.9057   -9.3696   -1.9132 C   0  0  0  0  0
   11.7597   -8.7684   -0.6643 C   0  0  0  0  0
   11.2800   -7.4594   -0.5682 C   0  0  0  0  0
   -2.4683   -0.7294    0.0600 H   0  0  0  0  0
   -1.3696   -0.2490   -2.1114 H   0  0  0  0  0
    1.0843   -0.1394   -2.2637 H   0  0  0  0  0
    1.3731   -1.0917    1.9397 H   0  0  0  0  0
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    3.3243   -0.4190    0.7472 H   0  0  0  0  0
    3.1951    0.3434   -0.8139 H   0  0  0  0  0
    3.3325   -2.7133   -0.3863 H   0  0  0  0  0
    1.6273   -3.0689   -2.0716 H   0  0  0  0  0
    2.0489   -2.7612   -3.7292 H   0  0  0  0  0
    5.5392   -1.1688   -1.5792 H   0  0  0  0  0
    7.5803   -1.4243   -0.8450 H   0  0  0  0  0
    7.5064   -1.7152    2.2071 H   0  0  0  0  0
    7.2634   -0.2253    1.3078 H   0  0  0  0  0
    9.6186   -0.4254    0.3941 H   0  0  0  0  0
    9.8555   -1.8677    1.3849 H   0  0  0  0  0
    9.2384    0.9319    2.4406 H   0  0  0  0  0
   10.8203    0.1139    2.4479 H   0  0  0  0  0
   10.8284    1.3687    4.3061 H   0  0  0  0  0
   10.9221    0.9410    5.9152 H   0  0  0  0  0
    8.7130   -1.5356    5.8266 H   0  0  0  0  0
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    9.1815   -5.5557    0.0408 H   0  0  0  0  0
   10.7604   -4.7090   -2.4739 H   0  0  0  0  0
   10.8526   -6.8141   -3.8837 H   0  0  0  0  0
   11.7001   -9.1238   -4.0433 H   0  0  0  0  0
   12.2774  -10.3882   -1.9870 H   0  0  0  0  0
   12.0230   -9.3166    0.2364 H   0  0  0  0  0
   11.1921   -7.0049    0.4154 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  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 42  1  0  0  0
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 12 13  1  0  0  0
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 15 23  1  0  0  0
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 16 17  1  0  0  0
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 24 25  2  0  0  0
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 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  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
M  END

>  <Chemical Name>
CHEMBL2208303

>  <PubChem CID>
71456101

>  <Formula>
C24H30N6O3

>  <Molecular Weight>
450.543000

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

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <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

>  <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

>  <InChI Std. ID>
InChI=1S/C24H30N6O3/c25-22(32)20(16-18-10-5-2-6-11-18)30-23(33)19(12-7-15-28-24(26)27)29-21(31)14-13-17-8-3-1-4-9-17/h1-6,8-11,13-14,19-20H,7,12,15-16H2,(H2,25,32)(H,29,31)(H,30,33)(H4,26,27,28)/b14-13+/t19-,20+/m1/s1

>  <InChI Key>
RERFEVZFDKAIPE-ICSRWYNCSA-N

