
 CHEMBL2208316

 62 63  0  0  0  0  0  0  0  0999 V2000
   -0.4235    0.8006    3.2339 C   0  0  0  0  0
   -0.0487    1.5163    2.0992 C   0  0  0  0  0
    1.2107    1.3170    1.5327 C   0  0  0  0  0
    2.1087    0.3999    2.0973 C   0  0  0  0  0
    1.7169   -0.3254    3.2300 C   0  0  0  0  0
    0.4573   -0.1214    3.7974 C   0  0  0  0  0
    3.4809    0.2121    1.4964 C   0  0  0  0  0
    3.5725   -0.9249    0.4731 C   0  0  0  0  0
    2.7293   -0.6181   -0.7720 C   0  0  0  0  0
    3.0015    0.2885   -1.5551 O   0  0  0  0  0
    1.6750   -1.4518   -1.0099 N   0  0  0  0  0
    4.9490   -1.0461   -0.0152 N   0  0  0  0  0
    5.7631   -2.1064    0.3024 C   0  0  0  0  0
    5.4295   -2.9906    1.0906 O   0  0  0  0  0
    7.1553   -2.0646   -0.3591 C   0  0  0  0  0
    8.0741   -1.1215    0.4301 C   0  0  0  0  0
    9.4844   -1.0082   -0.1675 C   0  0  0  0  0
   10.3644   -0.0320    0.6118 C   0  0  0  0  0
   10.5841   -0.5732    1.9503 N   0  0  0  0  0
   10.9747    0.2121    2.8764 C   0  0  0  0  0
   11.2577    1.5345    2.8382 N   0  0  0  0  0
   11.1496   -0.2601    4.1290 N   0  0  0  0  0
    7.6783   -3.4238   -0.3823 N   0  0  0  0  0
    8.3988   -3.9114   -1.4511 C   0  0  0  0  0
    8.5762   -3.2569   -2.4731 O   0  0  0  0  0
    8.9368   -5.3146   -1.2201 C   0  0  0  0  0
    9.9907   -5.7409   -2.2135 C   0  0  0  0  0
   11.2618   -5.1473   -2.1996 C   0  0  0  0  0
   12.2293   -5.5245   -3.1315 C   0  0  0  0  0
   11.9389   -6.5009   -4.0825 C   0  0  0  0  0
   10.6809   -7.1005   -4.1027 C   0  0  0  0  0
    9.7100   -6.7223   -3.1742 C   0  0  0  0  0
   -1.4001    0.9654    3.6818 H   0  0  0  0  0
   -0.7330    2.2369    1.6588 H   0  0  0  0  0
    1.4903    1.8906    0.6502 H   0  0  0  0  0
    2.3957   -1.0410    3.6898 H   0  0  0  0  0
    0.1655   -0.6750    4.6862 H   0  0  0  0  0
    4.1961    0.0269    2.3100 H   0  0  0  0  0
    3.8052    1.1592    1.0444 H   0  0  0  0  0
    3.2509   -1.8742    0.9157 H   0  0  0  0  0
    1.4576   -2.2489   -0.4272 H   0  0  0  0  0
    1.1224   -1.2947   -1.8425 H   0  0  0  0  0
    5.2220   -0.4066   -0.7566 H   0  0  0  0  0
    7.0390   -1.7037   -1.3875 H   0  0  0  0  0
    8.1420   -1.4719    1.4682 H   0  0  0  0  0
    7.6219   -0.1225    0.4720 H   0  0  0  0  0
    9.4131   -0.6700   -1.2074 H   0  0  0  0  0
    9.9723   -1.9897   -0.1743 H   0  0  0  0  0
    9.8793    0.9500    0.6364 H   0  0  0  0  0
   11.3274    0.0693    0.0966 H   0  0  0  0  0
   11.4144    1.8936    1.9086 H   0  0  0  0  0
   12.0225    1.7794    3.4548 H   0  0  0  0  0
   10.8003   -1.2136    4.1828 H   0  0  0  0  0
   10.6975    0.3199    4.8254 H   0  0  0  0  0
    7.4709   -4.0105    0.4191 H   0  0  0  0  0
    8.0863   -6.0057   -1.2449 H   0  0  0  0  0
    9.3674   -5.3718   -0.2117 H   0  0  0  0  0
   11.4982   -4.3712   -1.4743 H   0  0  0  0  0
   13.2060   -5.0481   -3.1223 H   0  0  0  0  0
   12.6897   -6.7882   -4.8137 H   0  0  0  0  0
   10.4513   -7.8561   -4.8486 H   0  0  0  0  0
    8.7299   -7.1908   -3.2127 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 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208316

>  <PubChem CID>
71452593

>  <Formula>
C23H30N6O3

>  <Molecular Weight>
438.532000

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

>  <XlogP>
0.400

>  <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)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)CC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C23H30N6O3/c24-21(31)19(14-16-8-3-1-4-9-16)29-22(32)18(12-7-13-27-23(25)26)28-20(30)15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H2,24,31)(H,28,30)(H,29,32)(H4,25,26,27)/t18-,19+/m1/s1

>  <InChI Key>
LOWYQYUPKIFVHK-MOPGFXCFSA-N

