
 CHEMBL2208075

 64 65  0  0  0  0  0  0  0  0999 V2000
   11.2206   -4.1844   -6.0782 C   0  0  0  0  0
   10.5356   -2.9688   -6.0884 C   0  0  0  0  0
   10.1457   -2.3755   -4.8872 C   0  0  0  0  0
   10.4411   -2.9910   -3.6649 C   0  0  0  0  0
   11.1291   -4.2137   -3.6655 C   0  0  0  0  0
   11.5153   -4.8056   -4.8673 C   0  0  0  0  0
   10.0097   -2.3689   -2.3613 C   0  0  0  0  0
    8.5399   -2.6315   -2.0141 C   0  0  0  0  0
    8.2720   -4.1299   -1.8093 C   0  0  0  0  0
    8.5816   -4.7294   -0.7821 O   0  0  0  0  0
    7.6533   -4.7790   -2.8376 N   0  0  0  0  0
    8.1995   -1.9734   -0.7502 N   0  0  0  0  0
    7.2145   -1.0162   -0.6792 C   0  0  0  0  0
    6.6850   -0.5327   -1.6788 O   0  0  0  0  0
    6.8352   -0.5707    0.7435 C   0  0  0  0  0
    7.8201    0.4608    1.3120 C   0  0  0  0  0
    7.8297    1.7956    0.5540 C   0  0  0  0  0
    8.6188    2.8797    1.2882 C   0  0  0  0  0
   10.0211    2.5066    1.4392 N   0  0  0  0  0
   10.8706    2.8441    0.5482 C   0  0  0  0  0
   10.6970    3.4843   -0.6295 N   0  0  0  0  0
   12.1799    2.5649    0.7289 N   0  0  0  0  0
    5.4573   -0.0943    0.6919 N   0  0  0  0  0
    4.6648    0.0053    1.8021 C   0  0  0  0  0
    5.0954   -0.2220    2.9331 O   0  0  0  0  0
    3.1961    0.3373    1.5924 C   0  0  0  0  0
    2.7934    0.8703    0.2377 C   0  0  0  0  0
    2.8231    2.2517   -0.0211 C   0  0  0  0  0
    2.4292    2.7241   -1.2688 C   0  0  0  0  0
    2.0211    1.8380   -2.2630 C   0  0  0  0  0
    1.9994    0.4719   -2.0303 C   0  0  0  0  0
    2.3839   -0.0124   -0.7788 C   0  0  0  0  0
    1.6301    2.3125   -3.4822 O   0  0  0  0  0
    2.4174    4.0590   -1.5662 O   0  0  0  0  0
   11.5270   -4.6441   -7.0134 H   0  0  0  0  0
   10.3112   -2.4828   -7.0333 H   0  0  0  0  0
    9.6157   -1.4243   -4.9126 H   0  0  0  0  0
   11.3652   -4.7140   -2.7281 H   0  0  0  0  0
   12.0526   -5.7537   -4.8592 H   0  0  0  0  0
   10.1842   -1.2863   -2.4145 H   0  0  0  0  0
   10.6592   -2.7258   -1.5519 H   0  0  0  0  0
    7.8857   -2.2610   -2.8128 H   0  0  0  0  0
    7.4620   -4.3407   -3.7298 H   0  0  0  0  0
    7.4936   -5.7744   -2.7482 H   0  0  0  0  0
    8.4623   -2.4737    0.0942 H   0  0  0  0  0
    6.8446   -1.4583    1.3903 H   0  0  0  0  0
    8.8316    0.0359    1.3039 H   0  0  0  0  0
    7.5689    0.6511    2.3623 H   0  0  0  0  0
    6.8046    2.1608    0.4277 H   0  0  0  0  0
    8.2439    1.6462   -0.4492 H   0  0  0  0  0
    8.1965    3.0279    2.2888 H   0  0  0  0  0
    8.5033    3.8428    0.7762 H   0  0  0  0  0
    9.7415    3.4823   -0.9625 H   0  0  0  0  0
   11.3266    3.1408   -1.3453 H   0  0  0  0  0
   12.7694    3.3657    0.5385 H   0  0  0  0  0
   12.3259    2.2398    1.6802 H   0  0  0  0  0
    5.0881    0.1105   -0.2331 H   0  0  0  0  0
    2.9077    1.0664    2.3592 H   0  0  0  0  0
    2.6258   -0.5772    1.8026 H   0  0  0  0  0
    3.1428    2.9396    0.7565 H   0  0  0  0  0
    1.6801   -0.2089   -2.8134 H   0  0  0  0  0
    2.3587   -1.0861   -0.5997 H   0  0  0  0  0
    1.7222    3.2834   -3.4064 H   0  0  0  0  0
    2.6793    4.5489   -0.7679 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  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 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208075

>  <PubChem CID>
71456077

>  <Formula>
C23H30N6O5

>  <Molecular Weight>
470.530000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-(3,4-dihydroxyphenyl)acetyl]amino]pentanamide

>  <XlogP>
-0.1

>  <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)CC2=CC(=C(C=C2)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC2=CC(=C(C=C2)O)O

>  <InChI Std. ID>
InChI=1S/C23H30N6O5/c24-21(33)17(11-14-5-2-1-3-6-14)29-22(34)16(7-4-10-27-23(25)26)28-20(32)13-15-8-9-18(30)19(31)12-15/h1-3,5-6,8-9,12,16-17,30-31H,4,7,10-11,13H2,(H2,24,33)(H,28,32)(H,29,34)(H4,25,26,27)/t16-,17-/m0/s1

>  <InChI Key>
GIHOKQUSCVNUPC-IRXDYDNUSA-N

