
 CHEMBL3735746

 71 72  0  0  0  0  0  0  0  0999 V2000
    0.0571    1.1316    1.2277 C   0  0  0  0  0
    1.5777    1.2177    1.1665 C   0  0  0  0  0
    2.1862    0.8631   -0.2156 C   0  0  0  0  0
    1.6370    1.7952   -1.3078 C   0  0  0  0  0
    3.7461    0.8379   -0.1224 C   0  0  0  0  0
    4.4244    0.3941   -1.3971 C   0  0  0  0  0
    5.1628   -0.6820   -1.6265 N   0  0  0  0  0
    5.6090   -0.5063   -2.9281 C   0  0  0  0  0
    5.0611    0.6445   -3.4428 C   0  0  0  0  0
    4.3304    1.2453   -2.4703 O   0  0  0  0  0
    6.5470   -1.3663   -3.6367 C   0  0  0  0  0
    6.7948   -1.2231   -4.8286 O   0  0  0  0  0
    7.1541   -2.3228   -2.8538 N   0  0  0  0  0
    8.0825   -3.2881   -3.4420 C   0  0  0  0  0
    9.1111   -3.7574   -2.4056 C   0  0  0  0  0
   10.1990   -4.6447   -3.0204 C   0  0  0  0  0
   11.3143   -4.9630   -2.0263 C   0  0  0  0  0
   12.2676   -5.8733   -2.6528 N   0  0  0  0  0
   13.2724   -5.4205   -3.2968 C   0  0  0  0  0
   13.6692   -4.1516   -3.5339 N   0  0  0  0  0
   14.1219   -6.2813   -3.8985 N   0  0  0  0  0
    7.2871   -4.4639   -4.0110 C   0  0  0  0  0
    6.2830   -4.9683   -3.5299 O   0  0  0  0  0
    7.8305   -4.9670   -5.1389 O   0  0  0  0  0
    4.2930    2.1249    0.3147 N   0  0  0  0  0
    5.5591    2.2258    0.8574 C   0  0  0  0  0
    6.3250    1.2775    0.9512 O   0  0  0  0  0
    5.9317    3.5729    1.3714 C   0  0  0  0  0
    6.5979    3.7578    2.6048 C   0  0  0  0  0
    6.9871    5.0619    2.9722 C   0  0  0  0  0
    6.7017    6.1441    2.1268 C   0  0  0  0  0
    6.0298    5.9588    0.9237 C   0  0  0  0  0
    5.6513    4.6762    0.5429 C   0  0  0  0  0
    7.6887    5.4480    4.0868 O   0  0  0  0  0
    7.5456    4.6638    5.2623 C   0  0  0  0  0
    6.9968    2.7306    3.4194 O   0  0  0  0  0
    5.9898    1.7969    3.8031 C   0  0  0  0  0
   -0.2839    1.2652    2.2596 H   0  0  0  0  0
   -0.2998    0.1600    0.8739 H   0  0  0  0  0
   -0.4161    1.9173    0.6309 H   0  0  0  0  0
    1.9874    0.5352    1.9211 H   0  0  0  0  0
    1.8723    2.2313    1.4644 H   0  0  0  0  0
    1.8571   -0.1539   -0.4714 H   0  0  0  0  0
    1.9469    2.8328   -1.1517 H   0  0  0  0  0
    0.5436    1.7736   -1.3397 H   0  0  0  0  0
    1.9597    1.4824   -2.3039 H   0  0  0  0  0
    4.0199    0.1062    0.6504 H   0  0  0  0  0
    5.1285    1.1543   -4.3920 H   0  0  0  0  0
    6.7402   -2.4921   -1.9410 H   0  0  0  0  0
    8.5960   -2.7895   -4.2732 H   0  0  0  0  0
    8.6116   -4.3009   -1.5936 H   0  0  0  0  0
    9.5825   -2.8766   -1.9504 H   0  0  0  0  0
   10.6248   -4.1514   -3.9026 H   0  0  0  0  0
    9.7580   -5.5867   -3.3684 H   0  0  0  0  0
   10.8920   -5.4680   -1.1498 H   0  0  0  0  0
   11.7851   -4.0491   -1.6491 H   0  0  0  0  0
   13.2404   -3.4539   -2.9415 H   0  0  0  0  0
   14.6785   -4.0597   -3.5288 H   0  0  0  0  0
   13.7339   -7.2195   -3.8634 H   0  0  0  0  0
   14.3177   -6.0159   -4.8560 H   0  0  0  0  0
    7.2355   -5.7031   -5.3905 H   0  0  0  0  0
    3.7120    2.9464    0.2354 H   0  0  0  0  0
    7.0223    7.1440    2.4137 H   0  0  0  0  0
    5.8312    6.8084    0.2754 H   0  0  0  0  0
    5.1822    4.5388   -0.4287 H   0  0  0  0  0
    8.2074    3.7938    5.2337 H   0  0  0  0  0
    6.5038    4.3779    5.4407 H   0  0  0  0  0
    7.8630    5.2815    6.1088 H   0  0  0  0  0
    5.9999    1.7205    4.8947 H   0  0  0  0  0
    6.2453    0.8100    3.4063 H   0  0  0  0  0
    4.9771    2.0800    3.4984 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
  3 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 25  1  0  0  0
  5  6  1  0  0  0
  5 47  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 48  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 14 22  1  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
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 19 21  1  0  0  0
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 22 24  1  0  0  0
 22 23  2  0  0  0
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 25 26  1  0  0  0
 25 62  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 36  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 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 65  1  0  0  0
 34 35  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 36 37  1  0  0  0
 37 69  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3735746

>  <PubChem CID>
117634949

>  <Formula>
C24H34N6O7

>  <Molecular Weight>
518.571000

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

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(C)C(C1=NC(=CO1)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C2=C(C(=CC=C2)OC)OC

>  <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=C(C(=CC=C2)OC)OC

>  <InChI Std. ID>
InChI=1S/C24H34N6O7/c1-5-13(2)18(30-20(31)14-8-6-10-17(35-3)19(14)36-4)22-29-16(12-37-22)21(32)28-15(23(33)34)9-7-11-27-24(25)26/h6,8,10,12-13,15,18H,5,7,9,11H2,1-4H3,(H,28,32)(H,30,31)(H,33,34)(H4,25,26,27)/t13-,15-,18-/m0/s1

>  <InChI Key>
CRYCJEWXDIHPKO-YEWWUXTCSA-N

