
 CHEMBL2208333

 63 64  0  0  0  0  0  0  0  0999 V2000
   -0.0498    1.9237   -2.1209 C   0  0  0  0  0
    1.0358    1.0927   -1.7307 O   0  0  0  0  0
    1.9976    1.6347   -0.9245 C   0  0  0  0  0
    2.0179    2.9829   -0.5332 C   0  0  0  0  0
    3.0070    3.4706    0.3268 C   0  0  0  0  0
    4.0041    2.6242    0.7939 C   0  0  0  0  0
    4.0121    1.2899    0.4007 C   0  0  0  0  0
    3.0047    0.7788   -0.4415 C   0  0  0  0  0
    3.0529   -0.6838   -0.7891 C   0  0  0  0  0
    2.7755   -1.1082   -1.9001 O   0  0  0  0  0
    3.4541   -1.4957    0.2454 N   0  0  0  0  0
    3.7631   -2.9195    0.0996 C   0  0  0  0  0
    5.2016   -3.1581    0.5917 C   0  0  0  0  0
    5.6673   -4.6170    0.4918 C   0  0  0  0  0
    7.1243   -4.7971    0.9276 C   0  0  0  0  0
    7.9924   -4.1877   -0.0717 N   0  0  0  0  0
    9.1312   -4.7060   -0.3243 C   0  0  0  0  0
    9.7489   -5.7801    0.2146 N   0  0  0  0  0
    9.9116   -4.1625   -1.2829 N   0  0  0  0  0
    2.7029   -3.6984    0.9064 C   0  0  0  0  0
    2.9548   -4.3341    1.9218 O   0  0  0  0  0
    1.4239   -3.6274    0.3906 N   0  0  0  0  0
    0.3057   -4.3243    1.0336 C   0  0  0  0  0
   -0.3192   -3.5889    2.2294 C   0  0  0  0  0
   -1.0404   -2.2858    1.9666 C   0  0  0  0  0
   -2.4233   -2.1969    2.1849 C   0  0  0  0  0
   -3.0954   -0.9833    2.0247 C   0  0  0  0  0
   -2.3934    0.1544    1.6382 C   0  0  0  0  0
   -1.0203    0.0794    1.4156 C   0  0  0  0  0
   -0.3461   -1.1322    1.5849 C   0  0  0  0  0
   -0.7095   -4.8273   -0.0075 C   0  0  0  0  0
   -1.9217   -4.8921    0.1623 O   0  0  0  0  0
   -0.1393   -5.4124   -1.1086 N   0  0  0  0  0
   -0.6186    2.2579   -1.2467 H   0  0  0  0  0
   -0.7217    1.3302   -2.7484 H   0  0  0  0  0
    0.2916    2.7765   -2.7175 H   0  0  0  0  0
    1.2712    3.6894   -0.8829 H   0  0  0  0  0
    2.9985    4.5167    0.6241 H   0  0  0  0  0
    4.7806    3.0056    1.4541 H   0  0  0  0  0
    4.8253    0.6524    0.7445 H   0  0  0  0  0
    3.5144   -1.1157    1.1809 H   0  0  0  0  0
    3.6826   -3.2161   -0.9548 H   0  0  0  0  0
    5.2973   -2.8220    1.6328 H   0  0  0  0  0
    5.8750   -2.5237    0.0024 H   0  0  0  0  0
    5.5371   -4.9804   -0.5342 H   0  0  0  0  0
    5.0530   -5.2506    1.1383 H   0  0  0  0  0
    7.3050   -5.8721    1.0387 H   0  0  0  0  0
    7.2917   -4.3250    1.9024 H   0  0  0  0  0
    9.3761   -6.0733    1.1086 H   0  0  0  0  0
   10.7542   -5.6609    0.2634 H   0  0  0  0  0
    9.3862   -3.4482   -1.7781 H   0  0  0  0  0
   10.2535   -4.8580   -1.9335 H   0  0  0  0  0
    1.2315   -2.9651   -0.3561 H   0  0  0  0  0
    0.7282   -5.2506    1.4498 H   0  0  0  0  0
    0.4569   -3.3874    2.9796 H   0  0  0  0  0
   -1.0190   -4.2799    2.7194 H   0  0  0  0  0
   -2.9901   -3.0750    2.4892 H   0  0  0  0  0
   -4.1656   -0.9303    2.2064 H   0  0  0  0  0
   -2.9161    1.0992    1.5154 H   0  0  0  0  0
   -0.4688    0.9673    1.1198 H   0  0  0  0  0
    0.7287   -1.1584    1.4358 H   0  0  0  0  0
    0.8497   -5.6263   -1.1253 H   0  0  0  0  0
   -0.7521   -5.8983   -1.7507 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
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 31  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208333

>  <PubChem CID>
71459819

>  <Formula>
C23H30N6O4

>  <Molecular Weight>
454.531000

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

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N

>  <Isomeric SMILES>
COC1=CC=CC=C1C(=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/C23H30N6O4/c1-33-19-12-6-5-10-16(19)21(31)28-17(11-7-13-27-23(25)26)22(32)29-18(20(24)30)14-15-8-3-2-4-9-15/h2-6,8-10,12,17-18H,7,11,13-14H2,1H3,(H2,24,30)(H,28,31)(H,29,32)(H4,25,26,27)/t17-,18-/m0/s1

>  <InChI Key>
HCHKOIZJWXHBPQ-ROUUACIJSA-N

