
 CHEMBL3734765

 74 77  0  0  0  0  0  0  0  0999 V2000
    0.5257    1.0341   -0.2022 C   0  0  0  0  0
    1.9270    1.1247    0.4083 C   0  0  0  0  0
    2.0579    0.1295    1.5607 C   0  0  0  0  0
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    4.4502    1.0444   -0.2136 C   0  0  0  0  0
    5.4032    0.8836   -1.3706 C   0  0  0  0  0
    6.2645   -0.0871   -1.6275 N   0  0  0  0  0
    6.9076    0.3387   -2.7816 C   0  0  0  0  0
    6.3661    1.5355   -3.1866 C   0  0  0  0  0
    5.4028    1.8960   -2.2996 O   0  0  0  0  0
    8.0007   -0.3608   -3.4420 C   0  0  0  0  0
    8.5621    0.0837   -4.4380 O   0  0  0  0  0
    8.3462   -1.5503   -2.8448 N   0  0  0  0  0
    9.3437   -2.4467   -3.4288 C   0  0  0  0  0
   10.1565   -3.1105   -2.3131 C   0  0  0  0  0
   11.3316   -3.9374   -2.8395 C   0  0  0  0  0
   12.2312   -4.4185   -1.7018 C   0  0  0  0  0
   13.3044   -5.2166   -2.2843 N   0  0  0  0  0
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   15.1624   -6.4989   -2.0037 N   0  0  0  0  0
    8.6282   -3.4885   -4.2895 C   0  0  0  0  0
    7.5408   -3.9975   -4.0617 O   0  0  0  0  0
    9.3479   -3.8687   -5.3655 O   0  0  0  0  0
    4.6571    2.3584    0.3801 N   0  0  0  0  0
    5.5517    2.5830    1.4045 C   0  0  0  0  0
    6.1671    1.6744    1.9593 O   0  0  0  0  0
    5.6646    4.0364    1.8690 C   0  0  0  0  0
    4.3726    4.5171    2.5233 C   0  0  0  0  0
    3.7312    3.9966    3.6370 C   0  0  0  0  0
    2.5336    4.5890    4.0391 C   0  0  0  0  0
    2.0007    5.6817    3.3344 C   0  0  0  0  0
    2.6578    6.2055    2.2159 C   0  0  0  0  0
    3.8467    5.6197    1.8151 C   0  0  0  0  0
    4.7315    5.9361    0.7132 C   0  0  0  0  0
    4.6436    6.9155   -0.2612 C   0  0  0  0  0
    5.6567    6.9905   -1.2227 C   0  0  0  0  0
    6.7411    6.0969   -1.2006 C   0  0  0  0  0
    6.8314    5.1068   -0.2211 C   0  0  0  0  0
    5.8191    5.0337    0.7232 C   0  0  0  0  0
    0.3980    1.7798   -0.9942 H   0  0  0  0  0
   -0.2426    1.2217    0.5557 H   0  0  0  0  0
    0.3423    0.0445   -0.6337 H   0  0  0  0  0
    2.0373    2.1368    0.8178 H   0  0  0  0  0
    2.0422   -0.9031    1.1966 H   0  0  0  0  0
    1.2349    0.2492    2.2736 H   0  0  0  0  0
    2.9890    0.2839    2.1142 H   0  0  0  0  0
    2.8023    1.6249   -1.4953 H   0  0  0  0  0
    2.8543   -0.0923   -1.1356 H   0  0  0  0  0
    4.6820    0.2730    0.5286 H   0  0  0  0  0
    6.5519    2.2120   -4.0090 H   0  0  0  0  0
    7.6847   -1.9152   -2.1639 H   0  0  0  0  0
   10.0003   -1.8551   -4.0774 H   0  0  0  0  0
    9.5075   -3.7500   -1.7010 H   0  0  0  0  0
   10.5414   -2.3278   -1.6460 H   0  0  0  0  0
   11.9246   -3.3409   -3.5443 H   0  0  0  0  0
   10.9601   -4.8070   -3.3950 H   0  0  0  0  0
   11.6432   -5.0179   -0.9966 H   0  0  0  0  0
   12.6425   -3.5507   -1.1728 H   0  0  0  0  0
   13.7155   -4.9466    0.2737 H   0  0  0  0  0
   15.2344   -5.6276    0.1533 H   0  0  0  0  0
   14.9921   -6.6718   -2.9901 H   0  0  0  0  0
   15.2712   -7.3718   -1.5033 H   0  0  0  0  0
    8.7957   -4.5458   -5.8079 H   0  0  0  0  0
    4.3389    3.1591   -0.1538 H   0  0  0  0  0
    6.5029    4.1510    2.5653 H   0  0  0  0  0
    4.1405    3.1487    4.1784 H   0  0  0  0  0
    2.0051    4.2006    4.9069 H   0  0  0  0  0
    1.0649    6.1264    3.6657 H   0  0  0  0  0
    2.2366    7.0510    1.6826 H   0  0  0  0  0
    3.8135    7.6135   -0.2873 H   0  0  0  0  0
    5.6074    7.7530   -1.9971 H   0  0  0  0  0
    7.5188    6.1795   -1.9569 H   0  0  0  0  0
    7.6688    4.4156   -0.2082 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
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  2  4  1  0  0  0
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  3 45  1  0  0  0
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  4  5  1  0  0  0
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  5 25  1  0  0  0
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  9 51  1  0  0  0
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 26 27  2  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
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 33 70  1  0  0  0
 34 35  1  0  0  0
 35 40  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36 71  1  0  0  0
 37 38  2  0  0  0
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 39 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3734765

>  <PubChem CID>
71565581

>  <Formula>
C29H34N6O5

>  <Molecular Weight>
546.628000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(9H-fluorene-9-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C1=NC(=CO1)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C2C3=CC=CC=C3C4=CC=CC=C24

>  <Isomeric SMILES>
CC(C)C[C@@H](C1=NC(=CO1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)C2C3=CC=CC=C3C4=CC=CC=C24

>  <InChI Std. ID>
InChI=1S/C29H34N6O5/c1-16(2)14-22(34-26(37)24-19-10-5-3-8-17(19)18-9-4-6-11-20(18)24)27-35-23(15-40-27)25(36)33-21(28(38)39)12-7-13-32-29(30)31/h3-6,8-11,15-16,21-22,24H,7,12-14H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)(H4,30,31,32)/t21-,22-/m0/s1

>  <InChI Key>
BSPKMHJPUIHUSL-VXKWHMMOSA-N

