
 CHEMBL2208304

 63 64  0  0  0  0  0  0  0  0999 V2000
    5.6836   -7.4077    3.4295 C   0  0  0  0  0
    4.5874   -6.9161    4.1338 C   0  0  0  0  0
    3.9240   -5.7725    3.6864 C   0  0  0  0  0
    4.3441   -5.1108    2.5234 C   0  0  0  0  0
    5.4192   -5.6448    1.7993 C   0  0  0  0  0
    6.0985   -6.7739    2.2605 C   0  0  0  0  0
    3.6204   -3.8666    2.0545 C   0  0  0  0  0
    4.3802   -2.5275    2.1100 C   0  0  0  0  0
    4.7352   -2.0705    3.5342 C   0  0  0  0  0
    5.1797   -2.8000    4.4143 O   0  0  0  0  0
    4.7095   -0.7161    3.7272 N   0  0  0  0  0
    5.6411   -2.5494    1.3688 N   0  0  0  0  0
    5.8784   -1.7570    0.2628 C   0  0  0  0  0
    5.0553   -0.9346   -0.1396 O   0  0  0  0  0
    7.3212   -1.8405   -0.2992 C   0  0  0  0  0
    8.1766   -0.8137    0.4577 C   0  0  0  0  0
    9.6327   -0.7485   -0.0133 C   0  0  0  0  0
   10.4417    0.3160    0.7276 C   0  0  0  0  0
   10.4236    0.0052    2.1520 N   0  0  0  0  0
   11.3862    0.3631    2.9043 C   0  0  0  0  0
   12.5242    1.0350    2.6250 N   0  0  0  0  0
   11.3410    0.0754    4.2234 N   0  0  0  0  0
    7.8520   -3.2044   -0.1693 N   0  0  0  0  0
    8.6991   -3.7556   -1.0972 C   0  0  0  0  0
    9.0940   -3.1819   -2.1025 O   0  0  0  0  0
    9.0949   -5.1457   -0.7550 C   0  0  0  0  0
   10.0002   -5.7868   -1.5072 C   0  0  0  0  0
   10.3564   -7.1829   -1.2574 C   0  0  0  0  0
    9.6008   -8.2054   -1.8427 C   0  0  0  0  0
    9.9413   -9.5426   -1.6313 C   0  0  0  0  0
   11.0360   -9.8645   -0.8307 C   0  0  0  0  0
   11.7871   -8.8503   -0.2367 C   0  0  0  0  0
   11.4480   -7.5109   -0.4474 C   0  0  0  0  0
    6.2082   -8.2890    3.7880 H   0  0  0  0  0
    4.2507   -7.4186    5.0369 H   0  0  0  0  0
    3.0779   -5.3990    4.2595 H   0  0  0  0  0
    5.7271   -5.1907    0.8619 H   0  0  0  0  0
    6.9450   -7.1687    1.7052 H   0  0  0  0  0
    2.6937   -3.7555    2.6335 H   0  0  0  0  0
    3.3004   -4.0493    1.0195 H   0  0  0  0  0
    3.7204   -1.7674    1.6736 H   0  0  0  0  0
    4.6452   -0.0724    2.9474 H   0  0  0  0  0
    5.0864   -0.3724    4.6014 H   0  0  0  0  0
    6.4289   -2.9236    1.8838 H   0  0  0  0  0
    7.2735   -1.5883   -1.3652 H   0  0  0  0  0
    8.1464   -1.0419    1.5305 H   0  0  0  0  0
    7.7221    0.1796    0.3427 H   0  0  0  0  0
    9.6635   -0.5348   -1.0881 H   0  0  0  0  0
   10.1194   -1.7171    0.1446 H   0  0  0  0  0
   10.0028    1.3061    0.5596 H   0  0  0  0  0
   11.4538    0.3163    0.3095 H   0  0  0  0  0
   12.7472    1.1015    1.6413 H   0  0  0  0  0
   13.3148    0.6783    3.1494 H   0  0  0  0  0
   10.4187   -0.2729    4.4667 H   0  0  0  0  0
   11.5862    0.8705    4.7998 H   0  0  0  0  0
    7.6297   -3.7395    0.6545 H   0  0  0  0  0
    8.6170   -5.6308    0.0862 H   0  0  0  0  0
   10.4819   -5.3103   -2.3577 H   0  0  0  0  0
    8.7500   -7.9658   -2.4768 H   0  0  0  0  0
    9.3567  -10.3313   -2.0977 H   0  0  0  0  0
   11.3063  -10.9059   -0.6739 H   0  0  0  0  0
   12.6421   -9.1031    0.3853 H   0  0  0  0  0
   12.0462   -6.7301    0.0161 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>
CHEMBL2208304

>  <PubChem CID>
71456102

>  <Formula>
C24H30N6O3

>  <Molecular Weight>
450.543000

>  <IUPAC Name>
(2R)-N-[(2R)-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-CUVMAEJSSA-N

