
 CHEMBL3735507

 62 63  0  0  0  0  0  0  0  0999 V2000
    1.0298   -2.1242    0.4851 C   0  0  0  0  0
    2.4407   -1.5862    0.2837 C   0  0  0  0  0
    2.5835   -0.0550    0.4705 C   0  0  0  0  0
    2.0582    0.3710    1.8529 C   0  0  0  0  0
    4.0597    0.4177    0.2805 C   0  0  0  0  0
    4.6171    0.0317   -1.0663 C   0  0  0  0  0
    4.6197    0.6946   -2.2174 N   0  0  0  0  0
    5.1572   -0.2224   -3.1181 C   0  0  0  0  0
    5.4875   -1.3762   -2.4473 C   0  0  0  0  0
    5.1706   -1.2201   -1.1394 O   0  0  0  0  0
    5.3280   -0.0208   -4.5517 C   0  0  0  0  0
    5.5075   -0.9521   -5.3310 O   0  0  0  0  0
    5.3142    1.2964   -4.9529 N   0  0  0  0  0
    5.6348    1.6522   -6.3376 C   0  0  0  0  0
    5.2155    3.0988   -6.6149 C   0  0  0  0  0
    5.4145    3.5280   -8.0749 C   0  0  0  0  0
    4.9062    4.9463   -8.3346 C   0  0  0  0  0
    5.6262    5.9042   -7.5026 N   0  0  0  0  0
    6.7139    6.4337   -7.9099 C   0  0  0  0  0
    7.3973    6.2666   -9.0629 N   0  0  0  0  0
    7.3729    7.3010   -7.1122 N   0  0  0  0  0
    7.1401    1.4693   -6.5749 C   0  0  0  0  0
    8.0340    1.6669   -5.7678 O   0  0  0  0  0
    7.4262    1.0803   -7.8346 O   0  0  0  0  0
    4.1513    1.8732    0.4066 N   0  0  0  0  0
    4.8798    2.4718    1.4081 C   0  0  0  0  0
    5.5268    1.8513    2.2431 O   0  0  0  0  0
    4.8553    3.9489    1.4530 C   0  0  0  0  0
    3.7522    4.6990    1.0370 C   0  0  0  0  0
    3.8008    6.0856    1.1526 C   0  0  0  0  0
    4.9420    6.6755    1.6774 C   0  0  0  0  0
    6.0207    5.9740    2.0988 N   0  0  0  0  0
    5.9476    4.6230    1.9882 C   0  0  0  0  0
    2.3311    7.1400    0.6196 Br  0  0  0  0  0
    0.9868   -3.1766    0.1850 H   0  0  0  0  0
    0.3060   -1.5701   -0.1203 H   0  0  0  0  0
    0.7243   -2.0743    1.5342 H   0  0  0  0  0
    2.7360   -1.8578   -0.7354 H   0  0  0  0  0
    3.1217   -2.1104    0.9652 H   0  0  0  0  0
    1.9573    0.4380   -0.2864 H   0  0  0  0  0
    2.6183   -0.1216    2.6550 H   0  0  0  0  0
    0.9996    0.1214    1.9731 H   0  0  0  0  0
    2.1347    1.4527    1.9993 H   0  0  0  0  0
    4.6808   -0.0504    1.0546 H   0  0  0  0  0
    5.9200   -2.3233   -2.7376 H   0  0  0  0  0
    5.4177    1.9895   -4.2191 H   0  0  0  0  0
    5.0936    0.9560   -6.9896 H   0  0  0  0  0
    5.7792    3.7703   -5.9548 H   0  0  0  0  0
    4.1571    3.2178   -6.3499 H   0  0  0  0  0
    4.8815    2.8341   -8.7356 H   0  0  0  0  0
    6.4761    3.4771   -8.3409 H   0  0  0  0  0
    3.8409    5.0066   -8.0835 H   0  0  0  0  0
    4.9730    5.1868   -9.4012 H   0  0  0  0  0
    6.8764    5.8211   -9.8058 H   0  0  0  0  0
    7.8198    7.1300   -9.3838 H   0  0  0  0  0
    6.9558    7.3008   -6.1862 H   0  0  0  0  0
    8.3632    7.0972   -7.0549 H   0  0  0  0  0
    8.4024    0.9869   -7.8412 H   0  0  0  0  0
    3.8083    2.4161   -0.3766 H   0  0  0  0  0
    2.8555    4.2150    0.6635 H   0  0  0  0  0
    5.0274    7.7533    1.7867 H   0  0  0  0  0
    6.8202    4.0848    2.3523 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 25  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
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 19 20  1  0  0  0
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 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 28  1  0  0  0
 26 27  2  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 34  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3735507

>  <PubChem CID>
71525749

>  <Formula>
C21H28BrN7O5

>  <Molecular Weight>
538.403000

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

>  <XlogP>
0.9

>  <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=CC(=CN=C2)Br

>  <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(=CN=C2)Br

>  <InChI Std. ID>
InChI=1S/C21H28BrN7O5/c1-3-11(2)16(29-17(30)12-7-13(22)9-25-8-12)19-28-15(10-34-19)18(31)27-14(20(32)33)5-4-6-26-21(23)24/h7-11,14,16H,3-6H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)(H4,23,24,26)/t11-,14-,16-/m0/s1

>  <InChI Key>
IORMEDGSRKTVIP-PJODQICGSA-N

