
 CHEMBL1770355

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.0051   -2.4215   -5.2313 C   0  0  0  0  0
    2.3583   -3.7513   -4.5905 C   0  0  0  0  0
    1.5520   -3.9745   -3.3090 C   0  0  0  0  0
    0.1050   -3.5204   -3.3715 C   0  0  0  0  0
   -0.3666   -2.8431   -4.4482 C   0  0  0  0  0
    0.5204   -2.3934   -5.5837 C   0  0  0  0  0
   -1.7979   -2.4668   -4.5490 C   0  0  0  0  0
   -2.6102   -2.4838   -3.6396 O   0  0  0  0  0
   -2.1525   -2.0904   -5.7895 O   0  0  0  0  0
   -0.7167   -3.8070   -2.2867 N   0  0  0  0  0
   -0.3924   -4.4551   -1.1054 C   0  0  0  0  0
    0.7056   -4.9372   -0.8260 O   0  0  0  0  0
   -1.5445   -4.4772   -0.0628 C   0  0  0  0  0
   -2.3784   -5.7579   -0.1665 C   0  0  0  0  0
   -3.1790   -5.7834   -1.4091 C   0  0  0  0  0
   -2.7715   -5.9488   -2.6399 N   0  0  0  0  0
   -3.9329   -5.8105   -3.3717 C   0  0  0  0  0
   -5.0225   -5.5934   -2.6110 N   0  0  0  0  0
   -4.5198   -5.5669   -1.3083 O   0  0  0  0  0
   -3.9398   -5.8813   -4.8345 C   0  0  0  0  0
   -2.7216   -5.9069   -5.4444 N   0  0  0  0  0
   -2.6998   -5.9874   -6.7918 C   0  0  0  0  0
   -3.8427   -6.0354   -7.5718 C   0  0  0  0  0
   -5.0780   -5.9955   -6.9445 C   0  0  0  0  0
   -5.1333   -5.9174   -5.5531 C   0  0  0  0  0
   -3.8091   -6.1224   -8.9292 O   0  0  0  0  0
   -0.9433   -4.3857    1.2973 N   0  0  0  0  0
    2.6047   -2.2626   -6.1344 H   0  0  0  0  0
    2.2417   -1.6019   -4.5405 H   0  0  0  0  0
    3.4294   -3.7909   -4.3628 H   0  0  0  0  0
    2.1549   -4.5634   -5.3003 H   0  0  0  0  0
    2.0498   -3.4418   -2.4893 H   0  0  0  0  0
    1.5958   -5.0481   -3.0906 H   0  0  0  0  0
    0.3381   -3.0372   -6.4534 H   0  0  0  0  0
    0.2708   -1.3667   -5.8793 H   0  0  0  0  0
   -3.1124   -1.9105   -5.7157 H   0  0  0  0  0
   -1.6900   -3.5110   -2.3898 H   0  0  0  0  0
   -2.1742   -3.5901   -0.2018 H   0  0  0  0  0
   -3.0522   -5.8365    0.6962 H   0  0  0  0  0
   -1.7304   -6.6427   -0.1456 H   0  0  0  0  0
   -1.7055   -6.0134   -7.2253 H   0  0  0  0  0
   -5.9916   -6.0328   -7.5303 H   0  0  0  0  0
   -6.0941   -5.8944   -5.0482 H   0  0  0  0  0
   -2.8844   -6.1942   -9.2213 H   0  0  0  0  0
   -0.2522   -5.1422    1.3677 H   0  0  0  0  0
   -0.3618   -3.5444    1.3255 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 27  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1770355

>  <PubChem CID>
136088960

>  <Formula>
C17H19N5O5

>  <Molecular Weight>
373.369000

>  <IUPAC Name>
2-[[(2S)-2-amino-3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)C(CC2=NC(=NO2)C3=NC=C(C=C3)O)N

>  <Isomeric SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)[C@H](CC2=NC(=NO2)C3=NC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C17H19N5O5/c18-11(16(24)20-12-4-2-1-3-10(12)17(25)26)7-14-21-15(22-27-14)13-6-5-9(23)8-19-13/h5-6,8,11,23H,1-4,7,18H2,(H,20,24)(H,25,26)/t11-/m0/s1

>  <InChI Key>
BHNQCBPLZXKWKH-NSHDSACASA-N

