
 CHEMBL3736513

 65 66  0  0  0  0  0  0  0  0999 V2000
    3.7474   -2.8695    4.1298 C   0  0  0  0  0
    4.1140   -2.5162    2.7464 C   0  0  0  0  0
    3.4343   -2.3416    1.5574 C   0  0  0  0  0
    4.3409   -1.9920    0.5615 N   0  0  0  0  0
    5.5088   -1.9709    1.1790 C   0  0  0  0  0
    5.4422   -2.3012    2.5083 O   0  0  0  0  0
    6.8833   -1.6997    0.6183 C   0  0  0  0  0
    7.7527   -0.8953    1.6078 C   0  0  0  0  0
    9.1873   -0.5778    1.1324 C   0  0  0  0  0
    9.2182    0.2371   -0.1596 C   0  0  0  0  0
    9.9378    0.1811    2.2327 C   0  0  0  0  0
    7.4972   -2.9898    0.3111 N   0  0  0  0  0
    7.8335   -3.3414   -0.9762 C   0  0  0  0  0
    7.7124   -2.5896   -1.9356 O   0  0  0  0  0
    8.4072   -4.6907   -1.1810 C   0  0  0  0  0
    8.1633   -5.7738   -0.3335 C   0  0  0  0  0
    8.7567   -7.0008   -0.6228 C   0  0  0  0  0
    9.5661   -7.1093   -1.7446 C   0  0  0  0  0
    9.8112   -6.0823   -2.5903 N   0  0  0  0  0
    9.2182   -4.8980   -2.2937 C   0  0  0  0  0
    8.4572   -8.4923    0.4919 Br  0  0  0  0  0
    1.9992   -2.5066    1.3352 C   0  0  0  0  0
    1.2065   -2.7945    2.2270 O   0  0  0  0  0
    1.6270   -2.3193    0.0252 N   0  0  0  0  0
    0.2503   -2.5322   -0.4340 C   0  0  0  0  0
   -0.5818   -1.2584   -0.2154 C   0  0  0  0  0
   -2.0400   -1.2912   -0.6990 C   0  0  0  0  0
   -2.9025   -2.3868   -0.0756 C   0  0  0  0  0
   -2.5328   -3.6727   -0.6470 N   0  0  0  0  0
   -3.3643   -4.3865   -1.2982 C   0  0  0  0  0
   -4.6558   -4.1717   -1.6276 N   0  0  0  0  0
   -2.9690   -5.5886   -1.7709 N   0  0  0  0  0
    0.3128   -2.9420   -1.9045 C   0  0  0  0  0
    0.2064   -2.2131   -2.8794 O   0  0  0  0  0
    0.6831   -4.2331   -2.0727 O   0  0  0  0  0
    4.3088   -3.7495    4.4588 H   0  0  0  0  0
    2.6835   -3.0944    4.2330 H   0  0  0  0  0
    3.9831   -2.0414    4.8056 H   0  0  0  0  0
    6.7508   -1.1191   -0.3009 H   0  0  0  0  0
    7.8336   -1.4503    2.5533 H   0  0  0  0  0
    7.2371    0.0438    1.8511 H   0  0  0  0  0
    9.7231   -1.5192    0.9589 H   0  0  0  0  0
    8.6259    1.1531   -0.0663 H   0  0  0  0  0
    8.8277   -0.3372   -1.0034 H   0  0  0  0  0
   10.2451    0.5223   -0.4137 H   0  0  0  0  0
    9.4594    1.1426    2.4493 H   0  0  0  0  0
   10.9729    0.3788    1.9338 H   0  0  0  0  0
    9.9658   -0.4007    3.1601 H   0  0  0  0  0
    7.6399   -3.6225    1.0847 H   0  0  0  0  0
    7.5020   -5.6844    0.5213 H   0  0  0  0  0
   10.0507   -8.0446   -2.0105 H   0  0  0  0  0
    9.4277   -4.0944   -2.9972 H   0  0  0  0  0
    2.3591   -2.0802   -0.6378 H   0  0  0  0  0
   -0.1753   -3.3570    0.1463 H   0  0  0  0  0
   -0.0852   -0.4140   -0.7126 H   0  0  0  0  0
   -0.5800   -1.0130    0.8549 H   0  0  0  0  0
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   -3.9565   -2.1336   -0.2239 H   0  0  0  0  0
   -2.7459   -2.4187    1.0084 H   0  0  0  0  0
   -4.9614   -3.2112   -1.5505 H   0  0  0  0  0
   -4.8870   -4.5484   -2.5398 H   0  0  0  0  0
   -2.0595   -5.8228   -1.3818 H   0  0  0  0  0
   -3.6384   -6.3193   -1.5616 H   0  0  0  0  0
    0.7503   -4.3241   -3.0454 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
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 12 13  1  0  0  0
 12 49  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
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 17 18  2  0  0  0
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 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 33  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3736513

>  <PubChem CID>
117634967

>  <Formula>
C22H30BrN7O5

>  <Molecular Weight>
552.430000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC(C)C)NC(=O)C2=CC(=CN=C2)Br)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@H](CC(C)C)NC(=O)C2=CC(=CN=C2)Br)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H30BrN7O5/c1-11(2)7-16(29-18(31)13-8-14(23)10-26-9-13)20-30-17(12(3)35-20)19(32)28-15(21(33)34)5-4-6-27-22(24)25/h8-11,15-16H,4-7H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)(H4,24,25,27)/t15-,16-/m0/s1

>  <InChI Key>
AGTWYKXMPIDJBA-HOTGVXAUSA-N

