
 CHEMBL1770177

 43 45  0  0  0  0  0  0  0  0999 V2000
   -3.5116    0.1063    2.7059 C   0  0  0  0  0
   -3.0709    0.3147    1.4037 C   0  0  0  0  0
   -2.0707    1.2556    1.1379 C   0  0  0  0  0
   -1.4863    1.9992    2.1707 C   0  0  0  0  0
   -1.9180    1.7590    3.4964 C   0  0  0  0  0
   -2.9368    0.8247    3.7517 C   0  0  0  0  0
   -1.3013    2.4899    4.6319 C   0  0  0  0  0
   -0.2486    3.1028    4.5788 O   0  0  0  0  0
   -2.0418    2.4570    5.7535 O   0  0  0  0  0
   -0.4836    2.9736    1.9189 N   0  0  0  0  0
   -0.1384    3.5325    0.7019 C   0  0  0  0  0
   -0.6628    3.2995   -0.3814 O   0  0  0  0  0
    0.9489    4.5846    0.8097 C   0  0  0  0  0
    0.3325    5.9868    0.8750 C   0  0  0  0  0
   -0.4600    6.1549    2.1357 C   0  0  0  0  0
   -0.0426    6.1680    3.3817 N   0  0  0  0  0
   -1.2257    6.2110    4.0904 C   0  0  0  0  0
   -2.3207    6.2711    3.3134 N   0  0  0  0  0
   -1.8138    6.2362    2.0165 O   0  0  0  0  0
   -1.2636    6.1100    5.5457 C   0  0  0  0  0
   -2.4589    5.8080    6.2168 C   0  0  0  0  0
   -2.4722    5.6414    7.6038 C   0  0  0  0  0
   -1.2947    5.7894    8.3266 C   0  0  0  0  0
   -0.1006    6.1004    7.6868 C   0  0  0  0  0
   -0.0862    6.2556    6.2970 C   0  0  0  0  0
   -1.3532    5.6095    9.6756 O   0  0  0  0  0
    1.4182    6.9907    0.8036 N   0  0  0  0  0
   -4.2970   -0.6179    2.9071 H   0  0  0  0  0
   -3.5044   -0.2540    0.5840 H   0  0  0  0  0
   -1.7545    1.3708    0.1050 H   0  0  0  0  0
   -3.2871    0.6475    4.7661 H   0  0  0  0  0
   -1.5638    3.0286    6.3929 H   0  0  0  0  0
   -0.0480    3.3670    2.7576 H   0  0  0  0  0
    1.5865    4.4818   -0.0780 H   0  0  0  0  0
    1.5876    4.3776    1.6778 H   0  0  0  0  0
   -0.3246    6.1411    0.0108 H   0  0  0  0  0
   -3.3873    5.6758    5.6630 H   0  0  0  0  0
   -3.3986    5.3946    8.1157 H   0  0  0  0  0
    0.8250    6.2163    8.2428 H   0  0  0  0  0
    0.8553    6.4804    5.7989 H   0  0  0  0  0
   -0.4822    5.8090   10.0574 H   0  0  0  0  0
    1.9828    6.9146    1.6526 H   0  0  0  0  0
    1.0046    7.9231    0.8400 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>
CHEMBL1770177

>  <PubChem CID>
136000718

>  <Formula>
C18H16N4O5

>  <Molecular Weight>
368.349000

>  <IUPAC Name>
2-[[(3R)-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-/m1/s1

>  <InChI Key>
AXWCJXNCHIYWDN-CYBMUJFWSA-N

