
 CHEMBL420508

 64 64  0  0  0  0  0  0  0  0999 V2000
    5.7754    1.9219    5.8165 C   0  0  0  0  0
    5.7011    0.6404    5.2753 C   0  0  0  0  0
    5.0652    0.4320    4.0503 C   0  0  0  0  0
    4.5014    1.5054    3.3484 C   0  0  0  0  0
    4.5766    2.7894    3.9054 C   0  0  0  0  0
    5.2101    2.9960    5.1324 C   0  0  0  0  0
    3.8242    1.2798    2.0109 C   0  0  0  0  0
    4.7490    1.4317    0.7876 C   0  0  0  0  0
    5.2085    2.8938    0.6061 C   0  0  0  0  0
    4.4850    3.8715    0.7679 O   0  0  0  0  0
    6.4842    3.0569    0.1321 N   0  0  0  0  0
    5.9130    0.5360    0.8227 N   0  0  0  0  0
    5.8199   -0.8098    0.5323 C   0  0  0  0  0
    4.7691   -1.3090    0.1296 O   0  0  0  0  0
    7.1428   -1.6249    0.6612 C   0  0  0  0  0
    7.9662   -1.2073    1.8848 C   0  0  0  0  0
    9.2183   -2.0566    2.1240 C   0  0  0  0  0
   10.0438   -1.4926    3.2820 C   0  0  0  0  0
    9.2636   -1.6052    4.5119 N   0  0  0  0  0
    9.6642   -0.9717    5.5459 C   0  0  0  0  0
   10.7457   -0.1798    5.7155 N   0  0  0  0  0
    8.9620   -1.0431    6.6964 N   0  0  0  0  0
    6.8140   -3.0468    0.7398 N   0  0  0  0  0
    7.1599   -3.9478   -0.2420 C   0  0  0  0  0
    7.7680   -3.6309   -1.2633 O   0  0  0  0  0
    6.7102   -5.4040    0.0412 C   0  0  0  0  0
    5.3718   -5.7108   -0.6397 C   0  0  0  0  0
    4.2169   -4.9049   -0.0489 C   0  0  0  0  0
    2.8969   -5.3903   -0.5926 C   0  0  0  0  0
    2.1958   -6.2132   -0.0177 O   0  0  0  0  0
    2.5546   -4.8884   -1.8120 N   0  0  0  0  0
    7.7604   -6.3239   -0.4386 N   0  0  0  0  0
    6.2648    2.0855    6.7726 H   0  0  0  0  0
    6.1306   -0.2019    5.8088 H   0  0  0  0  0
    5.0049   -0.5783    3.6523 H   0  0  0  0  0
    4.1351    3.6419    3.3912 H   0  0  0  0  0
    5.2564    3.9965    5.5554 H   0  0  0  0  0
    2.9746    1.9701    1.9270 H   0  0  0  0  0
    3.3833    0.2744    2.0129 H   0  0  0  0  0
    4.1737    1.1820   -0.1130 H   0  0  0  0  0
    6.9552    2.2852   -0.3221 H   0  0  0  0  0
    6.7657    3.9990   -0.1074 H   0  0  0  0  0
    6.6658    0.8642    1.4138 H   0  0  0  0  0
    7.7201   -1.4314   -0.2506 H   0  0  0  0  0
    7.3267   -1.2380    2.7746 H   0  0  0  0  0
    8.2948   -0.1687    1.7641 H   0  0  0  0  0
    9.8338   -2.0672    1.2169 H   0  0  0  0  0
    8.9390   -3.0930    2.3461 H   0  0  0  0  0
   10.3048   -0.4496    3.0635 H   0  0  0  0  0
   10.9699   -2.0702    3.3757 H   0  0  0  0  0
   11.4543   -0.2844    5.0006 H   0  0  0  0  0
   11.1508   -0.2802    6.6394 H   0  0  0  0  0
    8.0858   -1.5299    6.5387 H   0  0  0  0  0
    8.8045   -0.1339    7.1133 H   0  0  0  0  0
    6.1867   -3.3407    1.4773 H   0  0  0  0  0
    6.6222   -5.5501    1.1239 H   0  0  0  0  0
    5.1439   -6.7800   -0.5311 H   0  0  0  0  0
    5.4392   -5.5177   -1.7184 H   0  0  0  0  0
    4.3214   -3.8422   -0.2851 H   0  0  0  0  0
    4.1884   -4.9953    1.0430 H   0  0  0  0  0
    3.0159   -4.0787   -2.2052 H   0  0  0  0  0
    1.6478   -5.1465   -2.1781 H   0  0  0  0  0
    8.0687   -5.9965   -1.3589 H   0  0  0  0  0
    7.3750   -7.2557   -0.5799 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  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 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 32  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL420508

>  <PubChem CID>
44343681

>  <Formula>
C20H32N8O4

>  <Molecular Weight>
448.528000

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

>  <XlogP>
-2.800

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C20H32N8O4/c21-13(8-9-16(22)29)18(31)27-14(7-4-10-26-20(24)25)19(32)28-15(17(23)30)11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,21H2,(H2,22,29)(H2,23,30)(H,27,31)(H,28,32)(H4,24,25,26)/t13-,14-,15-/m0/s1

>  <InChI Key>
HRRNGHWWBSTUSZ-KKUMJFAQSA-N

