
 CHEMBL2208317

 62 63  0  0  0  0  0  0  0  0999 V2000
    5.0652   -5.8130    8.8257 C   0  0  0  0  0
    5.5799   -4.5189    8.8005 C   0  0  0  0  0
    6.4915   -4.1486    7.8110 C   0  0  0  0  0
    6.8891   -5.0642    6.8277 C   0  0  0  0  0
    6.3564   -6.3608    6.8569 C   0  0  0  0  0
    5.4535   -6.7335    7.8554 C   0  0  0  0  0
    7.9078   -4.6788    5.7817 C   0  0  0  0  0
    7.3633   -3.7906    4.6553 C   0  0  0  0  0
    7.1417   -2.3404    5.1187 C   0  0  0  0  0
    7.9280   -1.7141    5.8264 O   0  0  0  0  0
    6.0790   -1.7008    4.5390 N   0  0  0  0  0
    8.3706   -3.6769    3.6005 N   0  0  0  0  0
    8.0512   -3.3122    2.3076 C   0  0  0  0  0
    6.8937   -3.3150    1.8955 O   0  0  0  0  0
    9.2906   -3.0218    1.4234 C   0  0  0  0  0
    8.9166   -2.1399    0.2258 C   0  0  0  0  0
   10.1267   -1.7838   -0.6469 C   0  0  0  0  0
    9.7510   -1.0178   -1.9171 C   0  0  0  0  0
    9.0713    0.2192   -1.5477 N   0  0  0  0  0
    9.0836    1.2160   -2.3396 C   0  0  0  0  0
    9.6714    1.3803   -3.5462 N   0  0  0  0  0
    8.4040    2.3379   -2.0132 N   0  0  0  0  0
   10.3354   -2.3958    2.2513 N   0  0  0  0  0
   11.4685   -3.0741    2.6457 C   0  0  0  0  0
   11.6938   -4.2308    2.3011 O   0  0  0  0  0
   12.4050   -2.2863    3.5513 C   0  0  0  0  0
   12.4726   -2.7501    4.9926 C   0  0  0  0  0
   12.3403   -4.0950    5.3660 C   0  0  0  0  0
   12.4871   -4.4868    6.7006 C   0  0  0  0  0
   12.7877   -3.5428    7.6790 C   0  0  0  0  0
   12.9396   -2.2066    7.3244 C   0  0  0  0  0
   12.7860   -1.8128    5.9924 C   0  0  0  0  0
    4.3675   -6.1049    9.6061 H   0  0  0  0  0
    5.2837   -3.7996    9.5589 H   0  0  0  0  0
    6.9026   -3.1404    7.8297 H   0  0  0  0  0
    6.6543   -7.0980    6.1146 H   0  0  0  0  0
    5.0602   -7.7468    7.8805 H   0  0  0  0  0
    8.3165   -5.5971    5.3373 H   0  0  0  0  0
    8.7616   -4.2022    6.2816 H   0  0  0  0  0
    6.4361   -4.1993    4.2357 H   0  0  0  0  0
    5.6785   -2.0695    3.6838 H   0  0  0  0  0
    5.9971   -0.7081    4.7046 H   0  0  0  0  0
    9.3133   -3.4594    3.8989 H   0  0  0  0  0
    9.6475   -3.9921    1.0576 H   0  0  0  0  0
    8.4373   -1.2204    0.5867 H   0  0  0  0  0
    8.1688   -2.6611   -0.3867 H   0  0  0  0  0
   10.6527   -2.7022   -0.9353 H   0  0  0  0  0
   10.8323   -1.1764   -0.0674 H   0  0  0  0  0
    9.0894   -1.6307   -2.5400 H   0  0  0  0  0
   10.6742   -0.8345   -2.4772 H   0  0  0  0  0
   10.3797    0.6948   -3.7725 H   0  0  0  0  0
   10.0276    2.3222   -3.6722 H   0  0  0  0  0
    7.8141    2.1521   -1.2073 H   0  0  0  0  0
    7.8501    2.6858   -2.7829 H   0  0  0  0  0
   10.1508   -1.4667    2.6104 H   0  0  0  0  0
   12.1069   -1.2305    3.5268 H   0  0  0  0  0
   13.4089   -2.3394    3.1138 H   0  0  0  0  0
   12.1407   -4.8684    4.6269 H   0  0  0  0  0
   12.3813   -5.5341    6.9719 H   0  0  0  0  0
   12.9131   -3.8516    8.7131 H   0  0  0  0  0
   13.1868   -1.4687    8.0839 H   0  0  0  0  0
   12.9271   -0.7642    5.7403 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>
CHEMBL2208317

>  <PubChem CID>
71463275

>  <Formula>
C23H30N6O3

>  <Molecular Weight>
438.532000

>  <IUPAC Name>
(2R)-N-[(2R)-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-RTBURBONSA-N

