
 CHEMBL2208308

 64 65  0  0  0  0  0  0  0  0999 V2000
    3.1865    1.8706    0.4133 C   0  0  0  0  0
    2.8759    3.3617    0.5125 C   0  0  0  0  0
    1.5983    3.6697   -0.1261 N   0  0  0  0  0
    0.4992    2.9529    0.5215 C   0  0  0  0  0
    0.7041    1.4412    0.4410 C   0  0  0  0  0
    2.0635    1.0066    1.0022 C   0  0  0  0  0
    2.0619    0.9947    2.5320 C   0  0  0  0  0
    1.1252    1.3889    3.2192 O   0  0  0  0  0
    3.1929    0.4326    3.0809 N   0  0  0  0  0
    3.3720    0.3649    4.5252 C   0  0  0  0  0
    4.2908   -0.8049    4.9194 C   0  0  0  0  0
    5.6913   -0.7503    4.2979 C   0  0  0  0  0
    6.4913   -2.0282    4.5492 C   0  0  0  0  0
    7.7887   -1.9055    3.8955 N   0  0  0  0  0
    8.7586   -1.3361    4.5048 C   0  0  0  0  0
    8.8209   -0.8058    5.7458 N   0  0  0  0  0
    9.9395   -1.1621    3.8739 N   0  0  0  0  0
    3.8877    1.7301    5.0351 C   0  0  0  0  0
    4.7839    2.3586    4.4748 O   0  0  0  0  0
    3.2652    2.1849    6.1730 N   0  0  0  0  0
    3.5297    3.5031    6.7590 C   0  0  0  0  0
    2.8423    4.6226    5.9550 C   0  0  0  0  0
    3.1230    6.0220    6.4556 C   0  0  0  0  0
    2.1970    6.6804    7.2795 C   0  0  0  0  0
    2.4643    7.9598    7.7688 C   0  0  0  0  0
    3.6547    8.5989    7.4316 C   0  0  0  0  0
    4.5783    7.9609    6.6072 C   0  0  0  0  0
    4.3179    6.6742    6.1237 C   0  0  0  0  0
    2.9877    3.4311    8.1990 C   0  0  0  0  0
    2.1042    2.6465    8.5439 O   0  0  0  0  0
    3.5291    4.2965    9.1039 N   0  0  0  0  0
    3.3143    1.6027   -0.6442 H   0  0  0  0  0
    4.1508    1.6765    0.8935 H   0  0  0  0  0
    3.6671    3.9226    0.0024 H   0  0  0  0  0
    2.8740    3.6904    1.5585 H   0  0  0  0  0
    1.4242    4.6724   -0.0583 H   0  0  0  0  0
    0.3939    3.2836    1.5609 H   0  0  0  0  0
   -0.4360    3.2109    0.0126 H   0  0  0  0  0
   -0.1140    0.9327    0.9651 H   0  0  0  0  0
    0.6421    1.1291   -0.6099 H   0  0  0  0  0
    2.2316   -0.0369    0.7015 H   0  0  0  0  0
    4.0336    0.4458    2.5202 H   0  0  0  0  0
    2.3878    0.1797    4.9732 H   0  0  0  0  0
    3.8066   -1.7408    4.6098 H   0  0  0  0  0
    4.3878   -0.8430    6.0113 H   0  0  0  0  0
    6.2368    0.1103    4.7001 H   0  0  0  0  0
    5.6315   -0.6040    3.2140 H   0  0  0  0  0
    5.9693   -2.8818    4.0979 H   0  0  0  0  0
    6.5720   -2.2565    5.6175 H   0  0  0  0  0
    8.0730   -1.0858    6.3651 H   0  0  0  0  0
    9.7255   -0.9518    6.1789 H   0  0  0  0  0
    9.8364   -1.3970    2.8915 H   0  0  0  0  0
   10.2838   -0.2137    3.9733 H   0  0  0  0  0
    2.4305    1.7124    6.5125 H   0  0  0  0  0
    4.6157    3.6496    6.7897 H   0  0  0  0  0
    1.7565    4.4582    5.9404 H   0  0  0  0  0
    3.1521    4.5713    4.9027 H   0  0  0  0  0
    1.2603    6.1966    7.5509 H   0  0  0  0  0
    1.7400    8.4595    8.4077 H   0  0  0  0  0
    3.8578    9.6018    7.8033 H   0  0  0  0  0
    5.5005    8.4677    6.3324 H   0  0  0  0  0
    5.0472    6.1940    5.4745 H   0  0  0  0  0
    4.0553    5.1121    8.8122 H   0  0  0  0  0
    3.1112    4.3167   10.0252 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 28 62  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208308

>  <PubChem CID>
71454354

>  <Formula>
C21H33N7O3

>  <Molecular Weight>
431.541000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-4-carboxamide

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CNCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N

>  <Isomeric SMILES>
C1CNCCC1C(=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/C21H33N7O3/c22-18(29)17(13-14-5-2-1-3-6-14)28-20(31)16(7-4-10-26-21(23)24)27-19(30)15-8-11-25-12-9-15/h1-3,5-6,15-17,25H,4,7-13H2,(H2,22,29)(H,27,30)(H,28,31)(H4,23,24,26)/t16-,17-/m0/s1

>  <InChI Key>
HJQJXQYZDUKZAD-IRXDYDNUSA-N

