
 CHEMBL2208295

 65 67  0  0  0  0  0  0  0  0999 V2000
    4.5132   -8.2707    1.4799 C   0  0  0  0  0
    3.7499   -7.9042    0.3763 C   0  0  0  0  0
    3.3116   -6.5859    0.2372 C   0  0  0  0  0
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    3.7338   -2.9220    3.1209 C   0  0  0  0  0
    2.7296   -3.2096    3.7694 O   0  0  0  0  0
    4.8310   -2.4076    3.7538 N   0  0  0  0  0
    5.1906   -2.9309    1.0433 N   0  0  0  0  0
    5.6659   -1.7892    0.4371 C   0  0  0  0  0
    5.0571   -0.7216    0.4951 O   0  0  0  0  0
    7.0780   -1.8845   -0.1868 C   0  0  0  0  0
    8.0495   -1.0727    0.6779 C   0  0  0  0  0
    9.4071   -0.8705   -0.0059 C   0  0  0  0  0
   10.2874    0.1267    0.7450 C   0  0  0  0  0
   10.5165   -0.3285    2.1115 N   0  0  0  0  0
   11.5470   -1.0275    2.3922 C   0  0  0  0  0
   12.5330   -1.4932    1.5974 N   0  0  0  0  0
   11.7643   -1.4085    3.6688 N   0  0  0  0  0
    7.5513   -3.2617   -0.3599 N   0  0  0  0  0
    7.2746   -3.9544   -1.5205 C   0  0  0  0  0
    6.5726   -3.4959   -2.4145 O   0  0  0  0  0
    7.8431   -5.3233   -1.6511 C   0  0  0  0  0
    9.0315   -5.7116   -1.0184 C   0  0  0  0  0
    9.5402   -7.0138   -1.1884 C   0  0  0  0  0
   10.7284   -7.4290   -0.5629 C   0  0  0  0  0
   11.2147   -8.7267   -0.7389 C   0  0  0  0  0
   10.5236   -9.6265   -1.5444 C   0  0  0  0  0
    9.3467   -9.2301   -2.1798 C   0  0  0  0  0
    8.8443   -7.9302   -2.0125 C   0  0  0  0  0
    7.6674   -7.5225   -2.6552 C   0  0  0  0  0
    7.1742   -6.2291   -2.4802 C   0  0  0  0  0
    4.8434   -9.2991    1.5981 H   0  0  0  0  0
    3.4797   -8.6469   -0.3694 H   0  0  0  0  0
    2.6966   -6.3273   -0.6232 H   0  0  0  0  0
    4.6302   -5.3090    3.1086 H   0  0  0  0  0
    5.4080   -7.6082    3.3202 H   0  0  0  0  0
    2.0362   -4.2304    1.4339 H   0  0  0  0  0
    2.9459   -4.0410   -0.0608 H   0  0  0  0  0
    3.2865   -2.1167    1.2422 H   0  0  0  0  0
    5.5064   -1.8775    3.2180 H   0  0  0  0  0
    4.7352   -2.2021    4.7397 H   0  0  0  0  0
    5.7087   -3.7916    0.9135 H   0  0  0  0  0
    6.9986   -1.4228   -1.1794 H   0  0  0  0  0
    8.1874   -1.5717    1.6456 H   0  0  0  0  0
    7.6118   -0.0898    0.8942 H   0  0  0  0  0
    9.2531   -0.4961   -1.0251 H   0  0  0  0  0
    9.9252   -1.8328   -0.0910 H   0  0  0  0  0
    9.7862    1.1009    0.7877 H   0  0  0  0  0
   11.2210    0.2989    0.1971 H   0  0  0  0  0
   12.3287   -1.4674    0.6071 H   0  0  0  0  0
   12.8683   -2.4054    1.8832 H   0  0  0  0  0
   11.1197   -0.9160    4.2812 H   0  0  0  0  0
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    8.0117   -3.7172    0.4163 H   0  0  0  0  0
    9.5890   -5.0009   -0.4153 H   0  0  0  0  0
   11.2879   -6.7446    0.0704 H   0  0  0  0  0
   12.1336   -9.0355   -0.2468 H   0  0  0  0  0
   10.8998  -10.6372   -1.6816 H   0  0  0  0  0
    8.8229   -9.9463   -2.8095 H   0  0  0  0  0
    7.1251   -8.2075   -3.3036 H   0  0  0  0  0
    6.2637   -5.9294   -2.9962 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 44  1  0  0  0
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 12 13  1  0  0  0
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 16 17  1  0  0  0
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 23 58  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 35  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208295

>  <PubChem CID>
71452592

>  <Formula>
C26H30N6O3

>  <Molecular Weight>
474.565000

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

>  <XlogP>
1.9

>  <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=CC3=CC=CC=C3C=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=CC3=CC=CC=C3C=C2

>  <InChI Std. ID>
InChI=1S/C26H30N6O3/c27-23(33)22(15-17-7-2-1-3-8-17)32-25(35)21(11-6-14-30-26(28)29)31-24(34)20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15H2,(H2,27,33)(H,31,34)(H,32,35)(H4,28,29,30)/t21-,22-/m0/s1

>  <InChI Key>
DEQXLHMMKLJQRV-VXKWHMMOSA-N

