
 CHEMBL158056

 72 75  0  0  0  0  0  0  0  0999 V2000
    9.3116    8.8919  -15.4293 C   0  0  0  0  0
    9.6110    9.9809  -14.4014 C   0  0  0  0  0
   10.4634   11.0923  -15.0095 C   0  0  0  0  0
    8.3577   10.5280  -13.8128 C   0  0  0  0  0
    7.9618   10.5197  -12.5632 N   0  0  0  0  0
    6.7443   11.1603  -12.6193 C   0  0  0  0  0
    6.4012   11.5500  -13.8608 N   0  0  0  0  0
    7.4698   11.1326  -14.6519 O   0  0  0  0  0
    5.9069   11.3712  -11.4446 C   0  0  0  0  0
    6.3286   10.9801  -10.1700 C   0  0  0  0  0
    5.5208   11.1487   -9.0398 C   0  0  0  0  0
    4.2541   11.7057   -9.1642 C   0  0  0  0  0
    3.8276   12.1249  -10.4285 C   0  0  0  0  0
    4.6411   11.9632  -11.5576 C   0  0  0  0  0
    3.3356   11.8901   -8.1738 O   0  0  0  0  0
    3.6315   11.5103   -6.8286 C   0  0  0  0  0
    3.8048   12.7763   -5.9951 C   0  0  0  0  0
    4.1851   12.4553   -4.5430 C   0  0  0  0  0
    4.2419   13.6057   -3.6155 N   0  0  0  0  0
    5.2582   14.5827   -4.0210 C   0  0  0  0  0
    5.5094   15.7296   -3.0374 C   0  0  0  0  0
    4.4818   16.8539   -3.1479 C   0  0  0  0  0
    3.1140   16.5485   -2.7345 N   0  0  0  0  0
    2.8225   15.2000   -2.2424 C   0  0  0  0  0
    2.8975   14.1566   -3.3685 C   0  0  0  0  0
    2.0562   17.4558   -2.8370 C   0  0  0  0  0
    0.9070   17.1655   -2.4845 O   0  0  0  0  0
    2.3286   18.8365   -3.4740 C   0  0  0  0  0
    2.1876   18.7502   -4.9915 C   0  0  0  0  0
    1.3697   19.7978   -2.9420 N   0  0  0  0  0
    1.6301   21.1471   -2.9007 C   0  0  0  0  0
    2.7120   21.6075   -3.2539 O   0  0  0  0  0
    0.5403   21.9682   -2.4160 C   0  0  0  0  0
    0.4795   23.3290   -2.1794 C   0  0  0  0  0
   -0.8309   23.6073   -1.7260 C   0  0  0  0  0
   -1.4938   22.4030   -1.7149 C   0  0  0  0  0
   -0.6740   21.4007   -2.1270 O   0  0  0  0  0
    7.5318   10.4181   -9.9778 F   0  0  0  0  0
    8.7153    8.0869  -14.9851 H   0  0  0  0  0
   10.2401    8.4513  -15.8082 H   0  0  0  0  0
    8.7520    9.2860  -16.2851 H   0  0  0  0  0
   10.1890    9.5227  -13.5884 H   0  0  0  0  0
    9.9517   11.5827  -15.8453 H   0  0  0  0  0
   11.4125   10.6928  -15.3825 H   0  0  0  0  0
   10.6931   11.8618  -14.2637 H   0  0  0  0  0
    5.9344   10.8168   -8.0967 H   0  0  0  0  0
    2.8434   12.5765  -10.5410 H   0  0  0  0  0
    4.2665   12.2953  -12.5245 H   0  0  0  0  0
    4.4852   10.8379   -6.7241 H   0  0  0  0  0
    2.7615   10.9534   -6.4619 H   0  0  0  0  0
    2.8686   13.3441   -6.0432 H   0  0  0  0  0
    4.5669   13.4078   -6.4654 H   0  0  0  0  0
    5.1634   11.9564   -4.5361 H   0  0  0  0  0
    3.4871   11.7111   -4.1374 H   0  0  0  0  0
    5.0369   15.0053   -5.0074 H   0  0  0  0  0
    6.2116   14.0456   -4.1154 H   0  0  0  0  0
    5.5930   15.3581   -2.0097 H   0  0  0  0  0
    6.4901   16.1615   -3.2776 H   0  0  0  0  0
    4.8204   17.6982   -2.5368 H   0  0  0  0  0
    4.4541   17.2035   -4.1842 H   0  0  0  0  0
    3.4942   14.9630   -1.4096 H   0  0  0  0  0
    1.8127   15.1679   -1.8186 H   0  0  0  0  0
    2.2502   13.3252   -3.0613 H   0  0  0  0  0
    2.4664   14.5797   -4.2832 H   0  0  0  0  0
    3.3283   19.1873   -3.2058 H   0  0  0  0  0
    1.1859   18.4052   -5.2732 H   0  0  0  0  0
    2.9044   18.0524   -5.4320 H   0  0  0  0  0
    2.3416   19.7295   -5.4569 H   0  0  0  0  0
    0.4568   19.4582   -2.6442 H   0  0  0  0  0
    1.2956   24.0247   -2.3235 H   0  0  0  0  0
   -1.2406   24.5669   -1.4435 H   0  0  0  0  0
   -2.5006   22.1076   -1.4543 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
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  2  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL158056

>  <PubChem CID>
44373858

>  <Formula>
C27H34FN5O5

>  <Molecular Weight>
527.597000

>  <IUPAC Name>
N-[(2R)-1-[4-[3-[3-fluoro-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)C1=NC(=NO1)C2=C(C=C(C=C2)OCCCN3CCCN(CC3)C(=O)C(C)NC(=O)C4=CC=CO4)F

>  <Isomeric SMILES>
C[C@H](C(=O)N1CCCN(CC1)CCCOC2=CC(=C(C=C2)C3=NOC(=N3)C(C)C)F)NC(=O)C4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C27H34FN5O5/c1-18(2)26-30-24(31-38-26)21-9-8-20(17-22(21)28)36-16-6-11-32-10-5-12-33(14-13-32)27(35)19(3)29-25(34)23-7-4-15-37-23/h4,7-9,15,17-19H,5-6,10-14,16H2,1-3H3,(H,29,34)/t19-/m1/s1

>  <InChI Key>
AKFRORBIZCPZBM-LJQANCHMSA-N

