
 CHEMBL2208340

 59 60  0  0  0  0  0  0  0  0999 V2000
   -0.3062    2.1954    3.0963 C   0  0  0  0  0
   -0.1103    2.2663    1.7193 C   0  0  0  0  0
    1.1165    1.8942    1.1694 C   0  0  0  0  0
    2.1615    1.4488    1.9920 C   0  0  0  0  0
    1.9500    1.3670    3.3742 C   0  0  0  0  0
    0.7218    1.7434    3.9227 C   0  0  0  0  0
    3.4964    1.0850    1.3885 C   0  0  0  0  0
    3.6970   -0.4084    1.0985 C   0  0  0  0  0
    2.6771   -0.8935    0.0554 C   0  0  0  0  0
    2.7749   -0.6328   -1.1422 O   0  0  0  0  0
    1.6222   -1.6170    0.5273 N   0  0  0  0  0
    5.0204   -0.6157    0.4997 N   0  0  0  0  0
    5.8345   -1.6693    0.8568 C   0  0  0  0  0
    5.6135   -2.3960    1.8249 O   0  0  0  0  0
    7.1142   -1.7889    0.0014 C   0  0  0  0  0
    8.2770   -1.1168    0.7371 C   0  0  0  0  0
    9.5232   -0.9777   -0.1479 C   0  0  0  0  0
   10.7255   -0.3960    0.5973 C   0  0  0  0  0
   10.4372    0.9634    1.0340 N   0  0  0  0  0
   10.1233    1.2059    2.2488 C   0  0  0  0  0
    9.9771    0.3748    3.3038 N   0  0  0  0  0
    9.8604    2.4723    2.6306 N   0  0  0  0  0
    7.4018   -3.1952   -0.2400 N   0  0  0  0  0
    7.0402   -3.7883   -1.4290 C   0  0  0  0  0
    6.4904   -3.1738   -2.3346 O   0  0  0  0  0
    7.3978   -5.2221   -1.6144 C   0  0  0  0  0
    7.5617   -5.6779   -2.9301 C   0  0  0  0  0
    7.9397   -6.9964   -3.1816 C   0  0  0  0  0
    8.1495   -7.8715   -2.1184 C   0  0  0  0  0
    7.9719   -7.4325   -0.8058 C   0  0  0  0  0
    7.5932   -6.1111   -0.5493 C   0  0  0  0  0
   -1.2578    2.4986    3.5254 H   0  0  0  0  0
   -0.9089    2.6204    1.0723 H   0  0  0  0  0
    1.2549    1.9627    0.0913 H   0  0  0  0  0
    2.7450    1.0308    4.0362 H   0  0  0  0  0
    0.5689    1.6959    4.9979 H   0  0  0  0  0
    4.2897    1.4299    2.0661 H   0  0  0  0  0
    3.6398    1.6693    0.4688 H   0  0  0  0  0
    3.6016   -1.0033    2.0136 H   0  0  0  0  0
    1.4821   -1.8169    1.5080 H   0  0  0  0  0
    0.9316   -1.9372   -0.1385 H   0  0  0  0  0
    5.0960   -0.2997   -0.4649 H   0  0  0  0  0
    6.9488   -1.2798   -0.9550 H   0  0  0  0  0
    8.5286   -1.6940    1.6359 H   0  0  0  0  0
    7.9554   -0.1246    1.0749 H   0  0  0  0  0
    9.2845   -0.3418   -1.0094 H   0  0  0  0  0
    9.8100   -1.9587   -0.5448 H   0  0  0  0  0
   11.5757   -0.3518   -0.0941 H   0  0  0  0  0
   11.0421   -1.0604    1.4084 H   0  0  0  0  0
    9.9395   -0.6073    3.0686 H   0  0  0  0  0
    9.1825    0.6321    3.8787 H   0  0  0  0  0
   10.1328    3.1162    1.8932 H   0  0  0  0  0
   10.3111    2.7134    3.5045 H   0  0  0  0  0
    7.7053   -3.7489    0.5475 H   0  0  0  0  0
    7.4042   -4.9974   -3.7654 H   0  0  0  0  0
    8.0710   -7.3357   -4.2059 H   0  0  0  0  0
    8.4456   -8.8992   -2.3137 H   0  0  0  0  0
    8.1245   -8.1238    0.0195 H   0  0  0  0  0
    7.4371   -5.8082    0.4807 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  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 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208340

>  <PubChem CID>
71463279

>  <Formula>
C22H28N6O3

>  <Molecular Weight>
424.505000

>  <IUPAC Name>
N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide

>  <XlogP>
0.500

>  <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)C2=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)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C22H28N6O3/c23-19(29)18(14-15-8-3-1-4-9-15)28-21(31)17(12-7-13-26-22(24)25)27-20(30)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H2,23,29)(H,27,30)(H,28,31)(H4,24,25,26)/t17-,18+/m1/s1

>  <InChI Key>
AYCCDRRQDKILDD-MSOLQXFVSA-N

