
 CHEMBL1084030

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.9518    2.5537    0.2336 C   0  0  0  0  0
    0.6941    2.6849   -0.6286 C   0  0  0  0  0
    0.3377    1.4585   -1.4502 C   0  0  0  0  0
    1.0440    0.3055   -1.3357 C   0  0  0  0  0
    2.1950    0.1653   -0.3602 C   0  0  0  0  0
    2.1026    1.1457    0.8282 C   0  0  0  0  0
    1.0443    0.8194    1.8849 C   0  0  0  0  0
    0.2029   -0.3031    1.8103 C   0  0  0  0  0
   -0.7324   -0.5615    2.8095 C   0  0  0  0  0
   -0.8539    0.2717    3.9099 C   0  0  0  0  0
   -0.0272    1.3852    4.0122 C   0  0  0  0  0
    0.9166    1.6513    3.0134 C   0  0  0  0  0
   -1.5201   -1.6402    2.7073 F   0  0  0  0  0
    0.6475   -0.9011   -2.1061 C   0  0  0  0  0
   -0.1922   -0.9406   -2.9904 O   0  0  0  0  0
    1.2829   -2.0144   -1.7113 O   0  0  0  0  0
   -0.7721    1.5394   -2.2832 N   0  0  0  0  0
   -1.6221    2.6147   -2.4717 C   0  0  0  0  0
   -1.4813    3.7416   -2.0085 O   0  0  0  0  0
   -2.8242    2.2812   -3.3333 C   0  0  0  0  0
   -4.1133    2.5539   -2.5675 C   0  0  0  0  0
   -4.2958    1.6206   -1.4295 C   0  0  0  0  0
   -4.2868    1.8586   -0.1398 N   0  0  0  0  0
   -4.5517    0.6104    0.3994 C   0  0  0  0  0
   -4.6918   -0.3545   -0.5283 N   0  0  0  0  0
   -4.5261    0.3141   -1.7366 O   0  0  0  0  0
   -4.6881    0.3956    1.8429 C   0  0  0  0  0
   -5.2837   -0.7580    2.2527 N   0  0  0  0  0
   -5.4273   -0.9422    3.5843 C   0  0  0  0  0
   -5.0079   -0.0266    4.5362 C   0  0  0  0  0
   -4.4092    1.1472    4.1091 C   0  0  0  0  0
   -4.2440    1.3658    2.7418 C   0  0  0  0  0
   -5.1544   -0.2271    5.8744 O   0  0  0  0  0
    2.8291    2.7660   -0.3935 H   0  0  0  0  0
    1.9473    3.3306    1.0064 H   0  0  0  0  0
    0.8467    3.5450   -1.2915 H   0  0  0  0  0
   -0.1496    2.9185    0.0332 H   0  0  0  0  0
    2.2912   -0.8513    0.0357 H   0  0  0  0  0
    3.1228    0.3577   -0.9166 H   0  0  0  0  0
    3.0680    1.0991    1.3519 H   0  0  0  0  0
    0.2431   -1.0102    0.9893 H   0  0  0  0  0
   -1.5866    0.0449    4.6768 H   0  0  0  0  0
   -0.1108    2.0457    4.8712 H   0  0  0  0  0
    1.5601    2.5212    3.1314 H   0  0  0  0  0
    0.8835   -2.7266   -2.2532 H   0  0  0  0  0
   -0.9941    0.6852   -2.7998 H   0  0  0  0  0
   -2.7910    1.2435   -3.6832 H   0  0  0  0  0
   -2.7739    2.9210   -4.2220 H   0  0  0  0  0
   -4.9661    2.4506   -3.2487 H   0  0  0  0  0
   -4.1307    3.5847   -2.1942 H   0  0  0  0  0
   -5.9059   -1.8763    3.8598 H   0  0  0  0  0
   -4.0674    1.8841    4.8293 H   0  0  0  0  0
   -3.7698    2.2768    2.3885 H   0  0  0  0  0
   -5.5977   -1.0802    6.0205 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 52  1  0  0  0
 32 53  1  0  0  0
 33 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084030

>  <PubChem CID>
135966934

>  <Formula>
C23H21FN4O5

>  <Molecular Weight>
452.442000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(=C(CC1C2=CC(=CC=C2)F)C(=O)O)NC(=O)CCC3=NC(=NO3)C4=NC=C(C=C4)O

>  <Isomeric SMILES>
C1CC(=C(CC1C2=CC(=CC=C2)F)C(=O)O)NC(=O)CCC3=NC(=NO3)C4=NC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C23H21FN4O5/c24-15-3-1-2-13(10-15)14-4-6-18(17(11-14)23(31)32)26-20(30)8-9-21-27-22(28-33-21)19-7-5-16(29)12-25-19/h1-3,5,7,10,12,14,29H,4,6,8-9,11H2,(H,26,30)(H,31,32)

>  <InChI Key>
BPWZRSNPRSKPQW-UHFFFAOYSA-N

