
 CHEMBL1770178

 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.8809   -0.5887    3.6165 C   0  0  0  0  0
   -2.0989   -0.1070    2.3313 C   0  0  0  0  0
   -1.3931    1.0075    1.8654 C   0  0  0  0  0
   -0.4570    1.6612    2.6769 C   0  0  0  0  0
   -0.2319    1.1596    3.9814 C   0  0  0  0  0
   -0.9500    0.0405    4.4401 C   0  0  0  0  0
    0.7632    1.8098    4.8785 C   0  0  0  0  0
    1.4838    2.7472    4.5768 O   0  0  0  0  0
    0.8178    1.2639    6.1062 O   0  0  0  0  0
    0.2723    2.7911    2.2240 N   0  0  0  0  0
    0.1185    3.4963    1.0473 C   0  0  0  0  0
   -0.7302    3.3025    0.1823 O   0  0  0  0  0
    1.1118    4.6324    0.9004 C   0  0  0  0  0
    0.3816    5.9766    0.9486 C   0  0  0  0  0
   -0.2905    6.1639    2.2741 C   0  0  0  0  0
    0.2303    6.1489    3.4807 N   0  0  0  0  0
   -0.8738    6.3566    4.2830 C   0  0  0  0  0
   -2.0189    6.5158    3.5978 N   0  0  0  0  0
   -1.6335    6.3850    2.2656 O   0  0  0  0  0
   -0.7819    6.3930    5.7393 C   0  0  0  0  0
   -1.9193    6.6153    6.5312 C   0  0  0  0  0
   -1.8199    6.6464    7.9248 C   0  0  0  0  0
   -0.5850    6.4577    8.5321 C   0  0  0  0  0
    0.5568    6.2353    7.7700 C   0  0  0  0  0
    0.4555    6.2012    6.3752 C   0  0  0  0  0
   -0.5348    6.4983    9.8934 O   0  0  0  0  0
    1.3610    7.0593    0.6993 N   0  0  0  0  0
   -2.4334   -1.4530    3.9763 H   0  0  0  0  0
   -2.8206   -0.5962    1.6805 H   0  0  0  0  0
   -1.5968    1.3353    0.8498 H   0  0  0  0  0
   -0.7911   -0.3521    5.4421 H   0  0  0  0  0
    1.4927    1.7920    6.5818 H   0  0  0  0  0
    0.9517    3.1568    2.8961 H   0  0  0  0  0
    1.6168    4.4971   -0.0647 H   0  0  0  0  0
    1.8899    4.5711    1.6719 H   0  0  0  0  0
   -0.3700    6.0163    0.1511 H   0  0  0  0  0
   -2.8944    6.7667    6.0719 H   0  0  0  0  0
   -2.7046    6.8190    8.5315 H   0  0  0  0  0
    1.5259    6.0879    8.2354 H   0  0  0  0  0
    1.3524    6.0228    5.7844 H   0  0  0  0  0
    0.3870    6.3841   10.1764 H   0  0  0  0  0
    2.0060    7.0994    1.4915 H   0  0  0  0  0
    0.8683    7.9533    0.7079 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 27  1  0  0  0
 14 15  1  0  0  0
 14 36  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
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
 27 42  1  0  0  0
 27 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1770178

>  <PubChem CID>
136088957

>  <Formula>
C18H16N4O5

>  <Molecular Weight>
368.349000

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

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(=O)O)NC(=O)CC(C2=NC(=NO2)C3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(=O)O)NC(=O)C[C@@H](C2=NC(=NO2)C3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C18H16N4O5/c19-13(9-15(24)20-14-4-2-1-3-12(14)18(25)26)17-21-16(22-27-17)10-5-7-11(23)8-6-10/h1-8,13,23H,9,19H2,(H,20,24)(H,25,26)/t13-/m0/s1

>  <InChI Key>
AXWCJXNCHIYWDN-ZDUSSCGKSA-N

