
 CHEMBL2208302

 63 64  0  0  0  0  0  0  0  0999 V2000
    5.3904   -4.1850   -4.3775 C   0  0  0  0  0
    5.9362   -4.4133   -3.1158 C   0  0  0  0  0
    5.3103   -3.8996   -1.9775 C   0  0  0  0  0
    4.1275   -3.1551   -2.0882 C   0  0  0  0  0
    3.5942   -2.9236   -3.3649 C   0  0  0  0  0
    4.2221   -3.4369   -4.5024 C   0  0  0  0  0
    3.4176   -2.6489   -0.8507 C   0  0  0  0  0
    3.7947   -1.2351   -0.3724 C   0  0  0  0  0
    3.4230   -0.1575   -1.3978 C   0  0  0  0  0
    4.2417    0.3977   -2.1234 O   0  0  0  0  0
    2.0945    0.1506   -1.4874 N   0  0  0  0  0
    5.2016   -1.0785   -0.0229 N   0  0  0  0  0
    5.6980   -1.4779    1.1912 C   0  0  0  0  0
    4.9938   -2.0150    2.0475 O   0  0  0  0  0
    7.2069   -1.2622    1.3934 C   0  0  0  0  0
    7.5095   -0.1140    2.3608 C   0  0  0  0  0
    7.2062    1.2869    1.8305 C   0  0  0  0  0
    8.0101    1.6637    0.5856 C   0  0  0  0  0
    7.8064    3.0838    0.3348 N   0  0  0  0  0
    7.3170    3.5064   -0.7630 C   0  0  0  0  0
    6.9028    2.8515   -1.8662 N   0  0  0  0  0
    7.1175    4.8329   -0.9265 N   0  0  0  0  0
    7.6957   -2.5181    1.9482 N   0  0  0  0  0
    8.9936   -2.9124    1.7891 C   0  0  0  0  0
    9.8539   -2.2502    1.2263 O   0  0  0  0  0
    9.2258   -4.2733    2.3063 C   0  0  0  0  0
   10.1448   -5.0319    1.6891 C   0  0  0  0  0
   10.4273   -6.4369    2.0057 C   0  0  0  0  0
   11.6824   -6.9596    1.6673 C   0  0  0  0  0
   11.9771   -8.3066    1.8886 C   0  0  0  0  0
   11.0152   -9.1480    2.4431 C   0  0  0  0  0
    9.7595   -8.6449    2.7734 C   0  0  0  0  0
    9.4647   -7.2975    2.5504 C   0  0  0  0  0
    5.8737   -4.5917   -5.2621 H   0  0  0  0  0
    6.8463   -5.0001   -3.0180 H   0  0  0  0  0
    5.7452   -4.1004   -1.0007 H   0  0  0  0  0
    2.6779   -2.3501   -3.4870 H   0  0  0  0  0
    3.7957   -3.2580   -5.4864 H   0  0  0  0  0
    3.5965   -3.3656   -0.0383 H   0  0  0  0  0
    2.3361   -2.6936   -1.0381 H   0  0  0  0  0
    3.2157   -1.0240    0.5360 H   0  0  0  0  0
    1.4513   -0.0628   -0.7363 H   0  0  0  0  0
    1.8594    0.9284   -2.0917 H   0  0  0  0  0
    5.8100   -0.7138   -0.7498 H   0  0  0  0  0
    7.6981   -1.1120    0.4269 H   0  0  0  0  0
    8.5683   -0.1491    2.6495 H   0  0  0  0  0
    6.9427   -0.2599    3.2900 H   0  0  0  0  0
    7.4335    2.0044    2.6308 H   0  0  0  0  0
    6.1341    1.3910    1.6257 H   0  0  0  0  0
    7.7200    1.0262   -0.2522 H   0  0  0  0  0
    9.0782    1.4928    0.7631 H   0  0  0  0  0
    7.2043    1.8917   -1.9579 H   0  0  0  0  0
    7.0749    3.3671   -2.7210 H   0  0  0  0  0
    7.2746    5.3071   -0.0423 H   0  0  0  0  0
    6.1899    5.0346   -1.2788 H   0  0  0  0  0
    7.0171   -3.1120    2.4133 H   0  0  0  0  0
    8.6211   -4.6231    3.1318 H   0  0  0  0  0
   10.7249   -4.6096    0.8686 H   0  0  0  0  0
   12.4450   -6.3202    1.2270 H   0  0  0  0  0
   12.9550   -8.6981    1.6215 H   0  0  0  0  0
   11.2427  -10.1975    2.6109 H   0  0  0  0  0
    9.0033   -9.3019    3.1952 H   0  0  0  0  0
    8.4668   -6.9420    2.7915 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
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 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>
CHEMBL2208302

>  <PubChem CID>
71456100

>  <Formula>
C24H30N6O3

>  <Molecular Weight>
450.543000

>  <IUPAC Name>
(2S)-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-/m0/s1

>  <InChI Key>
RERFEVZFDKAIPE-JAPHFTBRSA-N

