
 CHEMBL1770358

 48 50  0  0  0  0  0  0  0  0999 V2000
    6.1502    0.7336    0.3990 C   0  0  0  0  0
    4.7145    0.5432   -0.1012 C   0  0  0  0  0
    3.7655    0.1388    1.0238 C   0  0  0  0  0
    4.0658   -1.2606    1.5585 C   0  0  0  0  0
    4.3535   -2.2834    0.4839 C   0  0  0  0  0
    4.5936   -1.9437   -0.8062 C   0  0  0  0  0
    4.6462   -0.4878   -1.2406 C   0  0  0  0  0
    4.7895   -2.9131   -1.7776 N   0  0  0  0  0
    5.0324   -2.7667   -3.1330 C   0  0  0  0  0
    5.0984   -1.7033   -3.7442 O   0  0  0  0  0
    5.2162   -4.1150   -3.8638 C   0  0  0  0  0
    6.5016   -4.0430   -4.7023 C   0  0  0  0  0
    6.7230   -5.2692   -5.5026 C   0  0  0  0  0
    5.8981   -6.2515   -5.7802 N   0  0  0  0  0
    6.6797   -7.0952   -6.5499 C   0  0  0  0  0
    7.9429   -6.6613   -6.7060 N   0  0  0  0  0
    7.9711   -5.4520   -6.0150 O   0  0  0  0  0
    6.1457   -8.3366   -7.1153 C   0  0  0  0  0
    6.8686   -8.9531   -8.0893 N   0  0  0  0  0
    6.3474  -10.0840   -8.6231 C   0  0  0  0  0
    5.1428  -10.6350   -8.2253 C   0  0  0  0  0
    4.4156  -10.0072   -7.2274 C   0  0  0  0  0
    4.9208   -8.8363   -6.6636 C   0  0  0  0  0
    4.6819  -11.7554   -8.7935 F   0  0  0  0  0
    5.1984   -5.2465   -2.8960 N   0  0  0  0  0
    4.3755   -3.7068    0.9169 C   0  0  0  0  0
    4.7543   -4.6602    0.2598 O   0  0  0  0  0
    3.9275   -3.8794    2.1714 O   0  0  0  0  0
    6.1811    1.4622    1.2159 H   0  0  0  0  0
    6.7875    1.1138   -0.4069 H   0  0  0  0  0
    6.5937   -0.1999    0.7583 H   0  0  0  0  0
    4.3841    1.5118   -0.4989 H   0  0  0  0  0
    2.7350    0.1617    0.6446 H   0  0  0  0  0
    3.8090    0.8642    1.8450 H   0  0  0  0  0
    3.2014   -1.5662    2.1602 H   0  0  0  0  0
    4.9268   -1.2159    2.2376 H   0  0  0  0  0
    5.5152   -0.3146   -1.8853 H   0  0  0  0  0
    3.7477   -0.2851   -1.8388 H   0  0  0  0  0
    4.7332   -3.8983   -1.4885 H   0  0  0  0  0
    4.3409   -4.2298   -4.5161 H   0  0  0  0  0
    7.3652   -3.8702   -4.0475 H   0  0  0  0  0
    6.4556   -3.1890   -5.3893 H   0  0  0  0  0
    6.9380  -10.5507   -9.4047 H   0  0  0  0  0
    3.4688  -10.4226   -6.8989 H   0  0  0  0  0
    4.3630   -8.3245   -5.8848 H   0  0  0  0  0
    5.1554   -6.1168   -3.4346 H   0  0  0  0  0
    6.0864   -5.2892   -2.3914 H   0  0  0  0  0
    3.9879   -4.8473    2.3109 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
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1770358

>  <PubChem CID>
53238781

>  <Formula>
C18H20FN5O4

>  <Molecular Weight>
389.387000

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

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C18H20FN5O4/c1-9-2-4-11(18(26)27)14(6-9)22-17(25)12(20)7-15-23-16(24-28-15)13-5-3-10(19)8-21-13/h3,5,8-9,12H,2,4,6-7,20H2,1H3,(H,22,25)(H,26,27)/t9-,12+/m1/s1

>  <InChI Key>
CDYGJIFOATYSNF-SKDRFNHKSA-N

