
 CHEMBL3736337

 69 70  0  0  0  0  0  0  0  0999 V2000
    0.2322   -0.5404   -0.1341 C   0  0  0  0  0
    1.7032   -0.4731   -0.0667 C   0  0  0  0  0
    2.6265    0.5505   -0.0750 C   0  0  0  0  0
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    6.4490   -4.3481    1.9136 C   0  0  0  0  0
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    6.9499   -3.3290   -8.0168 F   0  0  0  0  0
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    3.0328    4.2458   -0.7959 C   0  0  0  0  0
    4.3092    4.9215   -1.3318 C   0  0  0  0  0
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    6.7144    5.5559   -1.0229 C   0  0  0  0  0
    7.8898    5.3229   -0.1994 N   0  0  0  0  0
    8.9394    4.7887   -0.6879 C   0  0  0  0  0
   10.0285    4.6332    0.0997 N   0  0  0  0  0
    9.2090    4.3185   -1.9237 N   0  0  0  0  0
    1.8490    4.7089   -1.6996 C   0  0  0  0  0
    1.8878    5.6995   -2.4199 O   0  0  0  0  0
    0.6950    4.0188   -1.5641 O   0  0  0  0  0
   -0.1149   -1.5730   -0.2360 H   0  0  0  0  0
   -0.1326    0.0226   -0.9995 H   0  0  0  0  0
   -0.2150   -0.1150    0.7686 H   0  0  0  0  0
    5.5911   -1.9732    0.5911 H   0  0  0  0  0
    3.2436   -3.9401    0.6397 H   0  0  0  0  0
    3.9673   -3.1404    2.0074 H   0  0  0  0  0
    5.4360   -5.1425    0.2018 H   0  0  0  0  0
    6.2308   -3.9008    2.8890 H   0  0  0  0  0
    7.0296   -3.6285    1.3289 H   0  0  0  0  0
    7.0868   -5.2232    2.0797 H   0  0  0  0  0
    4.1380   -5.5346    2.9456 H   0  0  0  0  0
    5.1254   -6.7303    2.0859 H   0  0  0  0  0
    3.5758   -6.2155    1.4089 H   0  0  0  0  0
    5.8522   -2.1942   -1.6314 H   0  0  0  0  0
    3.0422   -4.3928   -4.2213 H   0  0  0  0  0
    3.8475   -4.7667   -6.5168 H   0  0  0  0  0
    7.8402   -3.6789   -5.2859 H   0  0  0  0  0
    7.0479   -3.3379   -2.9913 H   0  0  0  0  0
    4.0901    2.3619   -0.9588 H   0  0  0  0  0
    2.8144    4.6126    0.2151 H   0  0  0  0  0
    4.1239    5.9967   -1.4573 H   0  0  0  0  0
    4.5353    4.5274   -2.3317 H   0  0  0  0  0
    5.8165    3.7098   -0.3492 H   0  0  0  0  0
    5.3203    5.1288    0.5718 H   0  0  0  0  0
    6.4830    6.6278   -1.0006 H   0  0  0  0  0
    6.8526    5.2990   -2.0780 H   0  0  0  0  0
    9.8842    5.1305    0.9736 H   0  0  0  0  0
   10.8738    4.9624   -0.3533 H   0  0  0  0  0
    9.8160    3.5078   -1.9036 H   0  0  0  0  0
    8.4015    4.1535   -2.5081 H   0  0  0  0  0
    0.7016    3.3919   -0.8044 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
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  7 12  1  0  0  0
  7  8  1  0  0  0
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  8  9  1  0  0  0
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  9 10  1  0  0  0
  9 45  1  0  0  0
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 32 33  2  0  0  0
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 33 34  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
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 36 38  1  0  0  0
 36 37  2  0  0  0
 38 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3736337

>  <PubChem CID>
127035108

>  <Formula>
C24H31F3N6O5

>  <Molecular Weight>
540.544000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

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

>  <InChI Std. ID>
InChI=1S/C24H31F3N6O5/c1-12(2)11-17(32-19(34)14-6-8-15(9-7-14)24(25,26)27)21-33-18(13(3)38-21)20(35)31-16(22(36)37)5-4-10-30-23(28)29/h6-9,12,16-17H,4-5,10-11H2,1-3H3,(H,31,35)(H,32,34)(H,36,37)(H4,28,29,30)/t16-,17-/m0/s1

>  <InChI Key>
HZZPWXWAJRDGNZ-IRXDYDNUSA-N

