
 CHEMBL2208081

 62 63  0  0  0  0  0  0  0  0999 V2000
    1.5228    0.5705   -6.4283 C   0  0  0  0  0
    1.4730    1.9805   -6.6191 O   0  0  0  0  0
    2.2563    2.6768   -5.7216 C   0  0  0  0  0
    2.9716    2.0189   -4.7869 N   0  0  0  0  0
    3.7180    2.7800   -3.9442 C   0  0  0  0  0
    3.7837    4.1711   -3.9888 C   0  0  0  0  0
    3.0318    4.8147   -4.9751 C   0  0  0  0  0
    2.2555    4.0562   -5.8524 C   0  0  0  0  0
    4.6550    4.8706   -3.0092 C   0  0  0  0  0
    5.3572    4.2162   -2.2413 O   0  0  0  0  0
    4.6411    6.2430   -3.0020 N   0  0  0  0  0
    5.4837    7.0422   -2.1093 C   0  0  0  0  0
    6.5790    7.7313   -2.9313 C   0  0  0  0  0
    7.5357    8.5616   -2.0724 C   0  0  0  0  0
    8.6318    9.1998   -2.9271 C   0  0  0  0  0
    9.4568   10.0382   -2.0615 N   0  0  0  0  0
   10.4171   10.6934   -2.5933 C   0  0  0  0  0
   10.8376   10.7362   -3.8768 N   0  0  0  0  0
   11.1814   11.5058   -1.8317 N   0  0  0  0  0
    4.5266    8.0486   -1.4449 C   0  0  0  0  0
    4.1333    9.0694   -2.0061 O   0  0  0  0  0
    4.0257    7.6335   -0.2352 N   0  0  0  0  0
    3.1104    8.4466    0.5641 C   0  0  0  0  0
    1.6463    8.2029    0.1716 C   0  0  0  0  0
    0.6621    9.0237    0.9740 C   0  0  0  0  0
    0.3119   10.3193    0.5727 C   0  0  0  0  0
   -0.5833   11.0756    1.3331 C   0  0  0  0  0
   -1.1292   10.5485    2.5026 C   0  0  0  0  0
   -0.7851    9.2624    2.9117 C   0  0  0  0  0
    0.1033    8.5024    2.1504 C   0  0  0  0  0
    3.3685    8.0307    2.0192 C   0  0  0  0  0
    3.4217    6.8590    2.3809 O   0  0  0  0  0
    3.5832    9.0465    2.9048 N   0  0  0  0  0
    0.8694    0.1111   -7.1766 H   0  0  0  0  0
    1.1442    0.2895   -5.4395 H   0  0  0  0  0
    2.5351    0.1839   -6.5885 H   0  0  0  0  0
    4.2838    2.2126   -3.2077 H   0  0  0  0  0
    3.0324    5.8907   -5.0987 H   0  0  0  0  0
    1.6632    4.5308   -6.6271 H   0  0  0  0  0
    4.0094    6.7676   -3.5890 H   0  0  0  0  0
    5.9399    6.4036   -1.3447 H   0  0  0  0  0
    6.1281    8.3737   -3.6988 H   0  0  0  0  0
    7.1539    6.9660   -3.4695 H   0  0  0  0  0
    7.9936    7.9279   -1.3026 H   0  0  0  0  0
    6.9837    9.3487   -1.5449 H   0  0  0  0  0
    8.1735    9.8042   -3.7191 H   0  0  0  0  0
    9.2371    8.4114   -3.3899 H   0  0  0  0  0
   10.4858    9.9868   -4.4564 H   0  0  0  0  0
   11.8479   10.8028   -3.9452 H   0  0  0  0  0
   10.7654   11.5972   -0.9100 H   0  0  0  0  0
   11.3108   12.4170   -2.2551 H   0  0  0  0  0
    4.2573    6.7083    0.1207 H   0  0  0  0  0
    3.3739    9.5020    0.4262 H   0  0  0  0  0
    1.3945    7.1388    0.2762 H   0  0  0  0  0
    1.5051    8.4259   -0.8946 H   0  0  0  0  0
    0.7255   10.7456   -0.3392 H   0  0  0  0  0
   -0.8594   12.0766    1.0110 H   0  0  0  0  0
   -1.8264   11.1377    3.0930 H   0  0  0  0  0
   -1.2102    8.8479    3.8224 H   0  0  0  0  0
    0.3608    7.4984    2.4850 H   0  0  0  0  0
    3.4576   10.0206    2.6649 H   0  0  0  0  0
    3.7335    8.8028    3.8747 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 31  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  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 60  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208081

>  <PubChem CID>
71461515

>  <Formula>
C22H29N7O4

>  <Molecular Weight>
455.519000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-methoxypyridine-3-carboxamide

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=NC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N

>  <Isomeric SMILES>
COC1=NC=C(C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N

>  <InChI Std. ID>
InChI=1S/C22H29N7O4/c1-33-18-10-9-15(13-27-18)20(31)28-16(8-5-11-26-22(24)25)21(32)29-17(19(23)30)12-14-6-3-2-4-7-14/h2-4,6-7,9-10,13,16-17H,5,8,11-12H2,1H3,(H2,23,30)(H,28,31)(H,29,32)(H4,24,25,26)/t16-,17-/m0/s1

>  <InChI Key>
LBKQYEPJXLNBHP-IRXDYDNUSA-N

