
 CHEMBL3735048

 68 70  0  0  0  0  0  0  0  0999 V2000
    0.3483   -0.0503   -0.2816 C   0  0  0  0  0
    1.8661   -0.1596   -0.3499 C   0  0  0  0  0
    2.6228    1.1451    0.0075 C   0  0  0  0  0
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    5.7186    2.2741   -6.6258 C   0  0  0  0  0
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    6.3214    8.0123   -7.0395 N   0  0  0  0  0
    6.7715    8.7563   -5.0073 N   0  0  0  0  0
    7.2271    2.2666   -6.8975 C   0  0  0  0  0
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    6.5285    5.7937    0.9981 C   0  0  0  0  0
    5.7992    6.9380    0.7019 C   0  0  0  0  0
    6.3045    8.2197    0.9480 C   0  0  0  0  0
    7.5708    8.3723    1.5008 C   0  0  0  0  0
    8.3269    7.2440    1.8077 C   0  0  0  0  0
    7.8151    5.9576    1.5629 C   0  0  0  0  0
    8.5546    4.8131    1.8748 C   0  0  0  0  0
    8.0124    3.5565    1.6356 C   0  0  0  0  0
   -0.1086   -0.9658   -0.6725 H   0  0  0  0  0
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   -0.0033    0.0730    0.7466 H   0  0  0  0  0
    2.1161   -0.4612   -1.3730 H   0  0  0  0  0
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    2.3136    1.9261   -0.7008 H   0  0  0  0  0
    2.4881    0.8571    2.1694 H   0  0  0  0  0
    1.1724    1.8364    1.4957 H   0  0  0  0  0
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    4.4667    0.1761    0.6183 H   0  0  0  0  0
    5.1647   -2.0011   -3.3161 H   0  0  0  0  0
    5.5376    2.4769   -4.4808 H   0  0  0  0  0
    5.3104    1.5128   -7.3042 H   0  0  0  0  0
    3.9484    3.4317   -6.9510 H   0  0  0  0  0
    5.2722    3.8902   -8.0037 H   0  0  0  0  0
    5.0214    4.5654   -5.0208 H   0  0  0  0  0
    4.6463    5.6150   -6.3647 H   0  0  0  0  0
    7.1050    5.4509   -7.1072 H   0  0  0  0  0
    7.4169    4.5550   -5.6350 H   0  0  0  0  0
    6.4418    7.2892   -7.7356 H   0  0  0  0  0
    6.7673    8.8750   -7.3288 H   0  0  0  0  0
    6.8816    8.4727   -4.0374 H   0  0  0  0  0
    5.9740    9.3716   -5.1074 H   0  0  0  0  0
    8.5140    2.5570   -8.1911 H   0  0  0  0  0
    4.5948    3.0625   -0.1598 H   0  0  0  0  0
    4.8064    6.8325    0.2710 H   0  0  0  0  0
    5.7052    9.0944    0.7084 H   0  0  0  0  0
    7.9689    9.3653    1.6945 H   0  0  0  0  0
    9.3162    7.3718    2.2418 H   0  0  0  0  0
    9.5478    4.8884    2.3110 H   0  0  0  0  0
    8.5610    2.6537    1.8807 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
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  4 44  1  0  0  0
  4 45  1  0  0  0
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  5 25  1  0  0  0
  5  6  1  0  0  0
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  6 10  1  0  0  0
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  8  9  2  0  0  0
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 29 30  1  0  0  0
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 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
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 36 37  2  0  0  0
 36 67  1  0  0  0
 37 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3735048

>  <PubChem CID>
127036518

>  <Formula>
C25H31N7O5

>  <Molecular Weight>
509.567000

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

>  <XlogP>
1.9

>  <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=NC3=CC=CC=C3C=C2

>  <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=NC3=CC=CC=C3C=C2

>  <InChI Std. ID>
InChI=1S/C25H31N7O5/c1-3-14(2)20(32-21(33)17-11-10-15-7-4-5-8-16(15)29-17)23-31-19(13-37-23)22(34)30-18(24(35)36)9-6-12-28-25(26)27/h4-5,7-8,10-11,13-14,18,20H,3,6,9,12H2,1-2H3,(H,30,34)(H,32,33)(H,35,36)(H4,26,27,28)/t14-,18-,20-/m0/s1

>  <InChI Key>
NFHSXVACOASBIC-DCPHZVHLSA-N

