
 CHEMBL2204019

 59 60  0  0  0  0  0  0  0  0999 V2000
    0.2022    2.8848    2.7538 C   0  0  0  0  0
    1.0719    2.0355    3.4354 C   0  0  0  0  0
    2.2085    1.5369    2.7967 C   0  0  0  0  0
    2.4776    1.8744    1.4632 C   0  0  0  0  0
    1.5977    2.7321    0.7887 C   0  0  0  0  0
    0.4668    3.2355    1.4319 C   0  0  0  0  0
    3.7124    1.3594    0.7641 C   0  0  0  0  0
    3.8173   -0.1675    0.6504 C   0  0  0  0  0
    2.7558   -0.7226   -0.3152 C   0  0  0  0  0
    2.9740   -0.9217   -1.5083 O   0  0  0  0  0
    1.5172   -0.9522    0.2099 N   0  0  0  0  0
    5.1395   -0.5149    0.1182 N   0  0  0  0  0
    5.9289   -1.4781    0.7034 C   0  0  0  0  0
    5.6126   -2.0717    1.7340 O   0  0  0  0  0
    7.2639   -1.7384   -0.0186 C   0  0  0  0  0
    8.4113   -1.2238    0.8653 C   0  0  0  0  0
    9.7807   -1.2937    0.1845 C   0  0  0  0  0
   10.8821   -0.7230    1.0797 C   0  0  0  0  0
   12.1471   -0.8132    0.3593 N   0  0  0  0  0
   13.2166   -0.4313    0.9443 C   0  0  0  0  0
   13.3963    0.0816    2.1808 N   0  0  0  0  0
   14.4020   -0.5248    0.3052 N   0  0  0  0  0
    7.3405   -3.1742   -0.2369 N   0  0  0  0  0
    7.8760   -3.7076   -1.3852 C   0  0  0  0  0
    8.3474   -3.0323   -2.2922 O   0  0  0  0  0
    7.8847   -5.1889   -1.4735 C   0  0  0  0  0
    6.8341   -5.9585   -0.9600 C   0  0  0  0  0
    6.8678   -7.3486   -1.0825 C   0  0  0  0  0
    7.9457   -7.9688   -1.7162 C   0  0  0  0  0
    8.9895   -7.2024   -2.2359 C   0  0  0  0  0
    8.9571   -5.8123   -2.1210 C   0  0  0  0  0
   -0.6750    3.2837    3.2558 H   0  0  0  0  0
    0.8711    1.7726    4.4710 H   0  0  0  0  0
    2.8871    0.8945    3.3550 H   0  0  0  0  0
    1.7903    3.0236   -0.2422 H   0  0  0  0  0
   -0.2032    3.9086    0.9025 H   0  0  0  0  0
    4.5837    1.7455    1.3110 H   0  0  0  0  0
    3.7790    1.8009   -0.2399 H   0  0  0  0  0
    3.6813   -0.6480    1.6251 H   0  0  0  0  0
    1.2472   -0.6318    1.1321 H   0  0  0  0  0
    0.7856   -1.2523   -0.4216 H   0  0  0  0  0
    5.2516   -0.3794   -0.8840 H   0  0  0  0  0
    7.2720   -1.2179   -0.9829 H   0  0  0  0  0
    8.4453   -1.7958    1.8021 H   0  0  0  0  0
    8.2062   -0.1825    1.1462 H   0  0  0  0  0
    9.7530   -0.7391   -0.7617 H   0  0  0  0  0
   10.0283   -2.3325   -0.0629 H   0  0  0  0  0
   10.9282   -1.2972    2.0131 H   0  0  0  0  0
   10.6530    0.3221    1.3192 H   0  0  0  0  0
   12.5457    0.4045    2.6225 H   0  0  0  0  0
   14.1089    0.8022    2.1927 H   0  0  0  0  0
   14.2782   -1.0485   -0.5570 H   0  0  0  0  0
   15.1143   -0.9561    0.8811 H   0  0  0  0  0
    7.0501   -3.7729    0.5275 H   0  0  0  0  0
    5.9722   -5.4885   -0.4944 H   0  0  0  0  0
    6.0479   -7.9481   -0.6949 H   0  0  0  0  0
    7.9675   -9.0512   -1.8145 H   0  0  0  0  0
    9.8244   -7.6857   -2.7365 H   0  0  0  0  0
    9.7673   -5.2143   -2.5338 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  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 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204019

>  <PubChem CID>
71461185

>  <Formula>
C22H28N6O3

>  <Molecular Weight>
424.505000

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

>  <XlogP>
0.500

>  <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)C2=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)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C22H28N6O3/c23-19(29)18(14-15-8-3-1-4-9-15)28-21(31)17(12-7-13-26-22(24)25)27-20(30)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H2,23,29)(H,27,30)(H,28,31)(H4,24,25,26)/t17-,18-/m1/s1

>  <InChI Key>
AYCCDRRQDKILDD-QZTJIDSGSA-N

