
 CHEMBL3735764

 74 76  0  0  0  0  0  0  0  0999 V2000
    1.1242   -1.3941    0.2467 C   0  0  0  0  0
    1.1488   -0.0923   -0.5431 C   0  0  0  0  0
    2.1209    0.9871   -0.0048 C   0  0  0  0  0
    1.6042    1.5216    1.3381 C   0  0  0  0  0
    3.6049    0.5116    0.0545 C   0  0  0  0  0
    4.0908    0.1548   -1.3396 C   0  0  0  0  0
    4.1124   -1.0088   -1.9711 N   0  0  0  0  0
    4.6546   -0.7044   -3.2165 C   0  0  0  0  0
    4.9292    0.6417   -3.2717 C   0  0  0  0  0
    4.5725    1.2048   -2.0895 O   0  0  0  0  0
    4.9064   -1.6524   -4.2962 C   0  0  0  0  0
    5.4115   -1.3167   -5.3631 O   0  0  0  0  0
    4.5206   -2.9429   -4.0186 N   0  0  0  0  0
    4.5902   -3.9953   -5.0356 C   0  0  0  0  0
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    5.0182   -6.5039   -5.3400 C   0  0  0  0  0
    5.2565   -7.8368   -4.6281 C   0  0  0  0  0
    6.4796   -7.7400   -3.8400 N   0  0  0  0  0
    6.8724   -8.7731   -3.1984 C   0  0  0  0  0
    6.3236  -10.0042   -3.1123 N   0  0  0  0  0
    8.0077   -8.7211   -2.4702 N   0  0  0  0  0
    3.3442   -3.9114   -5.9209 C   0  0  0  0  0
    2.2430   -3.4885   -5.5992 O   0  0  0  0  0
    3.5394   -4.4128   -7.1599 O   0  0  0  0  0
    4.4986    1.5612    0.5577 N   0  0  0  0  0
    4.8057    1.7484    1.8956 C   0  0  0  0  0
    4.3406    1.0504    2.7832 O   0  0  0  0  0
    5.7583    2.8707    2.1799 C   0  0  0  0  0
    5.7636    4.0021    1.3414 C   0  0  0  0  0
    6.6973    5.0250    1.5227 C   0  0  0  0  0
    7.6457    4.9258    2.5342 C   0  0  0  0  0
    7.6304    3.8280    3.3930 C   0  0  0  0  0
    6.6536    2.8252    3.2606 C   0  0  0  0  0
    6.6180    1.7628    4.1394 O   0  0  0  0  0
    6.7533    2.0190    5.4900 C   0  0  0  0  0
    6.2746    3.1702    6.1253 C   0  0  0  0  0
    6.4938    3.3586    7.4930 C   0  0  0  0  0
    7.1545    2.3809    8.2346 C   0  0  0  0  0
    7.5855    1.2081    7.6143 C   0  0  0  0  0
    7.3820    1.0263    6.2448 C   0  0  0  0  0
    0.3621   -2.0640   -0.1655 H   0  0  0  0  0
    0.8809   -1.2251    1.2994 H   0  0  0  0  0
    2.0832   -1.9168    0.1910 H   0  0  0  0  0
    0.1322    0.3222   -0.5580 H   0  0  0  0  0
    1.3875   -0.3195   -1.5887 H   0  0  0  0  0
    2.0648    1.8311   -0.7086 H   0  0  0  0  0
    1.7256    0.7884    2.1411 H   0  0  0  0  0
    0.5405    1.7767    1.2729 H   0  0  0  0  0
    2.1275    2.4386    1.6266 H   0  0  0  0  0
    3.7075   -0.3593    0.7108 H   0  0  0  0  0
    5.3472    1.2970   -4.0224 H   0  0  0  0  0
    3.9258   -3.0658   -3.2052 H   0  0  0  0  0
    5.4700   -3.7968   -5.6605 H   0  0  0  0  0
    3.7718   -5.5972   -3.8245 H   0  0  0  0  0
    5.4928   -5.3130   -3.6001 H   0  0  0  0  0
    5.8986   -6.2442   -5.9395 H   0  0  0  0  0
    4.1792   -6.6383   -6.0315 H   0  0  0  0  0
    5.3540   -8.6244   -5.3851 H   0  0  0  0  0
    4.3961   -8.0707   -3.9897 H   0  0  0  0  0
    5.3643  -10.0580   -3.4283 H   0  0  0  0  0
    6.4242  -10.4035   -2.1861 H   0  0  0  0  0
    8.4976   -7.8521   -2.6623 H   0  0  0  0  0
    8.6121   -9.5152   -2.6416 H   0  0  0  0  0
    2.6746   -4.2954   -7.6073 H   0  0  0  0  0
    5.0055    2.0832   -0.1450 H   0  0  0  0  0
    5.0300    4.1120    0.5468 H   0  0  0  0  0
    6.6896    5.8928    0.8672 H   0  0  0  0  0
    8.3909    5.7071    2.6649 H   0  0  0  0  0
    8.3801    3.7643    4.1789 H   0  0  0  0  0
    5.7366    3.9321    5.5699 H   0  0  0  0  0
    6.1453    4.2661    7.9777 H   0  0  0  0  0
    7.3222    2.5262    9.2992 H   0  0  0  0  0
    8.0800    0.4355    8.1962 H   0  0  0  0  0
    7.7167    0.1114    5.7629 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5 25  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
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  8  9  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
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 33 34  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 70  1  0  0  0
 37 38  2  0  0  0
 37 71  1  0  0  0
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 39 40  2  0  0  0
 39 73  1  0  0  0
 40 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3735764

>  <PubChem CID>
71565582

>  <Formula>
C28H34N6O6

>  <Molecular Weight>
550.616000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-[(2-phenoxybenzoyl)amino]butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C)C(C1=NC(=CO1)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C2=CC=CC=C2OC3=CC=CC=C3

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C1=NC(=CO1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)C2=CC=CC=C2OC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C28H34N6O6/c1-3-17(2)23(34-24(35)19-12-7-8-14-22(19)40-18-10-5-4-6-11-18)26-33-21(16-39-26)25(36)32-20(27(37)38)13-9-15-31-28(29)30/h4-8,10-12,14,16-17,20,23H,3,9,13,15H2,1-2H3,(H,32,36)(H,34,35)(H,37,38)(H4,29,30,31)/t17-,20-,23-/m0/s1

>  <InChI Key>
MUPODANUVUXOHP-NYDSKATKSA-N

