
 CHEMBL3735664

 65 66  0  0  0  0  0  0  0  0999 V2000
    0.1544   -2.9683    0.9795 C   0  0  0  0  0
    1.5834   -2.6823    0.7590 C   0  0  0  0  0
    2.3056   -2.0303   -0.2175 C   0  0  0  0  0
    3.6534   -2.0371    0.1295 N   0  0  0  0  0
    3.6772   -2.6422    1.3062 C   0  0  0  0  0
    2.4568   -3.1094    1.7142 O   0  0  0  0  0
    4.8575   -2.8844    2.2145 C   0  0  0  0  0
    4.4629   -3.3685    3.6295 C   0  0  0  0  0
    3.5867   -2.4076    4.4668 C   0  0  0  0  0
    3.3693   -2.9984    5.8635 C   0  0  0  0  0
    4.1801   -1.0044    4.5819 C   0  0  0  0  0
    5.7444   -3.8472    1.5502 N   0  0  0  0  0
    7.0482   -4.0174    1.9681 C   0  0  0  0  0
    7.5155   -3.4368    2.9423 O   0  0  0  0  0
    7.9114   -4.9239    1.1688 C   0  0  0  0  0
    9.2868   -4.8793    1.3759 C   0  0  0  0  0
   10.1838   -5.6478    0.7064 N   0  0  0  0  0
    9.6841   -6.5095   -0.2033 C   0  0  0  0  0
    8.3306   -6.6428   -0.4703 C   0  0  0  0  0
    7.4291   -5.8404    0.2308 C   0  0  0  0  0
    1.7622   -1.4072   -1.4189 C   0  0  0  0  0
    0.5594   -1.3439   -1.6522 O   0  0  0  0  0
    2.7178   -0.9003   -2.2624 N   0  0  0  0  0
    2.3879   -0.2671   -3.5342 C   0  0  0  0  0
    1.9984    1.2074   -3.3503 C   0  0  0  0  0
    3.1242    2.0657   -2.7623 C   0  0  0  0  0
    2.6973    3.5243   -2.6125 C   0  0  0  0  0
    3.8196    4.3025   -2.0988 N   0  0  0  0  0
    3.9536    4.4764   -0.8409 C   0  0  0  0  0
    4.9813    5.2168   -0.3732 N   0  0  0  0  0
    3.2080    4.0240    0.1904 N   0  0  0  0  0
    3.5227   -0.4002   -4.5525 C   0  0  0  0  0
    3.4918   -0.0379   -5.7187 O   0  0  0  0  0
    4.6560   -0.9308   -4.0399 O   0  0  0  0  0
   -0.3048   -3.3845    0.0783 H   0  0  0  0  0
    0.0158   -3.6887    1.7919 H   0  0  0  0  0
   -0.3773   -2.0499    1.2480 H   0  0  0  0  0
    5.4230   -1.9486    2.2933 H   0  0  0  0  0
    5.3741   -3.5765    4.2043 H   0  0  0  0  0
    3.9474   -4.3361    3.5489 H   0  0  0  0  0
    2.5980   -2.3140    4.0052 H   0  0  0  0  0
    4.3180   -3.1170    6.3979 H   0  0  0  0  0
    2.8902   -3.9812    5.7988 H   0  0  0  0  0
    2.7212   -2.3513    6.4641 H   0  0  0  0  0
    4.2154   -0.5071    3.6078 H   0  0  0  0  0
    5.1945   -1.0330    4.9921 H   0  0  0  0  0
    3.5658   -0.3781    5.2382 H   0  0  0  0  0
    5.4873   -4.1232    0.6122 H   0  0  0  0  0
    9.7269   -4.2034    2.1060 H   0  0  0  0  0
   10.4224   -7.1127   -0.7247 H   0  0  0  0  0
    7.9851   -7.3623   -1.2051 H   0  0  0  0  0
    6.3679   -5.9643    0.0445 H   0  0  0  0  0
    3.6970   -1.0261   -2.0151 H   0  0  0  0  0
    1.5342   -0.8132   -3.9546 H   0  0  0  0  0
    1.1210    1.2733   -2.6947 H   0  0  0  0  0
    1.7001    1.6255   -4.3202 H   0  0  0  0  0
    3.4257    1.6706   -1.7851 H   0  0  0  0  0
    4.0108    2.0184   -3.4061 H   0  0  0  0  0
    1.8000    3.6160   -1.9898 H   0  0  0  0  0
    2.4262    3.9310   -3.5939 H   0  0  0  0  0
    5.4486    5.6773   -1.1488 H   0  0  0  0  0
    4.6828    5.8970    0.3148 H   0  0  0  0  0
    3.7743    3.7909    0.9979 H   0  0  0  0  0
    2.5856    3.2624   -0.0459 H   0  0  0  0  0
    5.2864   -0.8935   -4.7911 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 21  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 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
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 12 13  1  0  0  0
 12 48  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
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 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3735664

>  <PubChem CID>
117634957

>  <Formula>
C22H31N7O5

>  <Molecular Weight>
473.534000

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

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C22H31N7O5/c1-12(2)10-16(28-18(30)14-6-4-8-25-11-14)20-29-17(13(3)34-20)19(31)27-15(21(32)33)7-5-9-26-22(23)24/h4,6,8,11-12,15-16H,5,7,9-10H2,1-3H3,(H,27,31)(H,28,30)(H,32,33)(H4,23,24,26)/t15-,16-/m0/s1

>  <InChI Key>
NJYQYWGTLBASEH-HOTGVXAUSA-N

