
 CHEMBL1770356

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.8435   -5.2710    1.0788 C   0  0  0  0  0
    2.3157   -4.9440    1.3503 C   0  0  0  0  0
    2.4828   -3.6362    2.1196 C   0  0  0  0  0
    2.0555   -2.4242    1.2939 C   0  0  0  0  0
    2.4982   -2.4612   -0.1542 C   0  0  0  0  0
    3.0105   -3.5777   -0.7281 C   0  0  0  0  0
    3.1303   -4.8803    0.0485 C   0  0  0  0  0
    3.4146   -3.5814   -2.0539 N   0  0  0  0  0
    4.1199   -4.5707   -2.7342 C   0  0  0  0  0
    4.5755   -5.5920   -2.2318 O   0  0  0  0  0
    4.2407   -4.2638   -4.2453 C   0  0  0  0  0
    5.3875   -5.0648   -4.8705 C   0  0  0  0  0
    6.7058   -4.5591   -4.4137 C   0  0  0  0  0
    7.3002   -3.4189   -4.6859 N   0  0  0  0  0
    8.5262   -3.5656   -4.0511 C   0  0  0  0  0
    8.6480   -4.7252   -3.3822 N   0  0  0  0  0
    7.4465   -5.3826   -3.6237 O   0  0  0  0  0
    9.5821   -2.5514   -4.1374 C   0  0  0  0  0
   10.8352   -2.9176   -3.7589 N   0  0  0  0  0
   11.8153   -1.9921   -3.8731 C   0  0  0  0  0
   11.6068   -0.7067   -4.3435 C   0  0  0  0  0
   10.3251   -0.3360   -4.7214 C   0  0  0  0  0
    9.2954   -1.2736   -4.6209 C   0  0  0  0  0
   12.6581    0.1531   -4.4245 O   0  0  0  0  0
    2.9539   -4.6116   -4.8940 N   0  0  0  0  0
    2.3174   -1.1450   -0.8260 C   0  0  0  0  0
    1.8420   -0.1489   -0.3080 O   0  0  0  0  0
    2.7254   -1.0996   -2.1102 O   0  0  0  0  0
    0.2744   -5.2944    2.0140 H   0  0  0  0  0
    0.7520   -6.2572    0.6104 H   0  0  0  0  0
    0.3700   -4.5445    0.4114 H   0  0  0  0  0
    2.7179   -5.7601    1.9646 H   0  0  0  0  0
    3.5380   -3.5220    2.4017 H   0  0  0  0  0
    1.9134   -3.6640    3.0562 H   0  0  0  0  0
    2.4550   -1.5296    1.7881 H   0  0  0  0  0
    0.9617   -2.3373    1.3194 H   0  0  0  0  0
    2.8151   -5.7245   -0.5766 H   0  0  0  0  0
    4.1900   -5.0298    0.2946 H   0  0  0  0  0
    3.2511   -2.7106   -2.5583 H   0  0  0  0  0
    4.4149   -3.1883   -4.3751 H   0  0  0  0  0
    5.3551   -4.9663   -5.9632 H   0  0  0  0  0
    5.2938   -6.1355   -4.6509 H   0  0  0  0  0
   12.8044   -2.3226   -3.5703 H   0  0  0  0  0
   10.1093    0.6592   -5.0954 H   0  0  0  0  0
    8.2856   -1.0078   -4.9183 H   0  0  0  0  0
   12.3458    1.0047   -4.7723 H   0  0  0  0  0
    2.9439   -4.2773   -5.8560 H   0  0  0  0  0
    2.1825   -4.1554   -4.4077 H   0  0  0  0  0
    2.5454   -0.1616   -2.3441 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 25  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1770356

>  <PubChem CID>
136000580

>  <Formula>
C18H21N5O5

>  <Molecular Weight>
387.396000

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

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1CCC(=C(C1)NC(=O)C(CC2=NC(=NO2)C3=NC=C(C=C3)O)N)C(=O)O

>  <Isomeric SMILES>
C[C@@H]1CCC(=C(C1)NC(=O)[C@H](CC2=NC(=NO2)C3=NC=C(C=C3)O)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H21N5O5/c1-9-2-4-11(18(26)27)14(6-9)21-17(25)12(19)7-15-22-16(23-28-15)13-5-3-10(24)8-20-13/h3,5,8-9,12,24H,2,4,6-7,19H2,1H3,(H,21,25)(H,26,27)/t9-,12+/m1/s1

>  <InChI Key>
AZRYCCXGUQHARW-SKDRFNHKSA-N

