
 CHEMBL2208309

 58 58  0  0  0  0  0  0  0  0999 V2000
    5.2553    4.4144   -1.6919 C   0  0  0  0  0
    4.2748    4.3491   -0.7038 C   0  0  0  0  0
    3.5894    3.1542   -0.4739 C   0  0  0  0  0
    3.8719    2.0152   -1.2402 C   0  0  0  0  0
    4.8610    2.0933   -2.2313 C   0  0  0  0  0
    5.5514    3.2858   -2.4525 C   0  0  0  0  0
    3.1084    0.7298   -1.0166 C   0  0  0  0  0
    3.7074   -0.1839    0.0675 C   0  0  0  0  0
    2.7662   -1.3881    0.2704 C   0  0  0  0  0
    2.0354   -1.8518   -0.5997 O   0  0  0  0  0
    2.8549   -1.9910    1.4955 N   0  0  0  0  0
    5.0310   -0.6886   -0.3076 N   0  0  0  0  0
    5.8955   -1.2571    0.5983 C   0  0  0  0  0
    5.5562   -1.5490    1.7458 O   0  0  0  0  0
    7.2737   -1.6255    0.0202 C   0  0  0  0  0
    8.3980   -1.0904    0.9157 C   0  0  0  0  0
    8.3883    0.4396    0.9550 C   0  0  0  0  0
    9.5015    1.0121    1.8283 C   0  0  0  0  0
    9.3628    2.4643    1.7969 N   0  0  0  0  0
   10.1901    3.1806    2.4537 C   0  0  0  0  0
   11.2353    2.8170    3.2281 N   0  0  0  0  0
   10.0840    4.5264    2.4177 N   0  0  0  0  0
    7.3010   -3.0816   -0.0583 N   0  0  0  0  0
    8.0380   -3.7505   -1.0029 C   0  0  0  0  0
    8.7122   -3.1905   -1.8595 O   0  0  0  0  0
    7.9667   -5.2579   -0.8896 C   0  0  0  0  0
    9.0811   -5.7920   -0.0078 C   0  0  0  0  0
    8.8956   -5.3858    1.4237 C   0  0  0  0  0
    9.5298   -4.5359    2.0234 O   0  0  0  0  0
    7.8952   -6.0494    2.0310 O   0  0  0  0  0
    5.7861    5.3455   -1.8717 H   0  0  0  0  0
    4.0403    5.2319   -0.1148 H   0  0  0  0  0
    2.8226    3.1261    0.2971 H   0  0  0  0  0
    5.0933    1.2313   -2.8517 H   0  0  0  0  0
    6.3151    3.3365   -3.2243 H   0  0  0  0  0
    3.0379    0.1925   -1.9722 H   0  0  0  0  0
    2.0726    0.9829   -0.7514 H   0  0  0  0  0
    3.8006    0.3563    1.0183 H   0  0  0  0  0
    3.7285   -1.8827    2.0134 H   0  0  0  0  0
    2.3687   -2.8710    1.5984 H   0  0  0  0  0
    5.3117   -0.6158   -1.2772 H   0  0  0  0  0
    7.3823   -1.2173   -0.9915 H   0  0  0  0  0
    9.3669   -1.4407    0.5381 H   0  0  0  0  0
    8.2974   -1.4878    1.9338 H   0  0  0  0  0
    7.4247    0.7992    1.3372 H   0  0  0  0  0
    8.4843    0.8344   -0.0644 H   0  0  0  0  0
   10.4777    0.7053    1.4356 H   0  0  0  0  0
    9.3949    0.6358    2.8527 H   0  0  0  0  0
   11.2350    1.8405    3.4923 H   0  0  0  0  0
   11.3357    3.4146    4.0402 H   0  0  0  0  0
    9.3955    4.7882    1.7179 H   0  0  0  0  0
   10.9713    4.9749    2.2266 H   0  0  0  0  0
    6.8332   -3.5914    0.6827 H   0  0  0  0  0
    8.0569   -5.6713   -1.9004 H   0  0  0  0  0
    6.9794   -5.5535   -0.5146 H   0  0  0  0  0
   10.0611   -5.4323   -0.3428 H   0  0  0  0  0
    9.1140   -6.8868   -0.0505 H   0  0  0  0  0
    7.9121   -5.7173    2.9545 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  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 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208309

>  <PubChem CID>
71463274

>  <Formula>
C19H28N6O5

>  <Molecular Weight>
420.470000

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

>  <XlogP>
-1.700

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)CCC(=O)O

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

>  <InChI Std. ID>
InChI=1S/C19H28N6O5/c20-17(29)14(11-12-5-2-1-3-6-12)25-18(30)13(7-4-10-23-19(21)22)24-15(26)8-9-16(27)28/h1-3,5-6,13-14H,4,7-11H2,(H2,20,29)(H,24,26)(H,25,30)(H,27,28)(H4,21,22,23)/t13-,14-/m0/s1

>  <InChI Key>
BILCXNYDRJLYFG-KBPBESRZSA-N

