
 CHEMBL3629597

 61 65  0  0  0  0  0  0  0  0999 V2000
   -3.1305    3.7045   12.5842 C   0  0  0  0  0
   -2.9951    2.7777   11.4158 C   0  0  0  0  0
   -3.7758    1.4845   11.4478 C   0  0  0  0  0
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   -1.5700    4.8377   10.2205 O   0  0  0  0  0
   -0.0333    3.3264    9.3986 N   0  0  0  0  0
    0.6876    4.3804    8.6903 C   0  0  0  0  0
    1.4826    3.9508    7.4421 C   0  0  0  0  0
    2.9993    3.9907    7.7074 C   0  0  0  0  0
    3.5723    2.6843    7.8087 O   0  0  0  0  0
    2.8312    1.8208    8.6677 C   0  0  0  0  0
    1.3850    1.6363    8.1776 C   0  0  0  0  0
    0.3928    1.9309    9.3078 C   0  0  0  0  0
    1.1119    2.5428    6.9723 C   0  0  0  0  0
   -0.2619    2.5057    6.5553 O   0  0  0  0  0
   -0.5934    1.4984    5.6692 C   0  0  0  0  0
    0.4037    0.6898    5.2605 N   0  0  0  0  0
    0.0851   -0.2299    4.3499 C   0  0  0  0  0
   -1.1267   -0.4296    3.8317 N   0  0  0  0  0
   -2.1175    0.3762    4.2621 C   0  0  0  0  0
   -1.9023    1.3820    5.2170 C   0  0  0  0  0
   -2.9981    2.1382    5.5396 O   0  0  0  0  0
   -2.9202    2.9718    6.6879 C   0  0  0  0  0
   -3.4391    0.1838    3.7756 N   0  0  0  0  0
   -3.9130   -0.7230    2.8033 C   0  0  0  0  0
   -5.0427   -0.3831    2.0409 C   0  0  0  0  0
   -5.5706   -1.2352    1.0715 C   0  0  0  0  0
   -4.9759   -2.4766    0.8538 C   0  0  0  0  0
   -3.8697   -2.8542    1.6194 C   0  0  0  0  0
   -3.3517   -1.9867    2.5911 C   0  0  0  0  0
   -5.4983   -3.3653   -0.1449 C   0  0  0  0  0
   -5.9181   -4.0829   -0.9505 N   0  0  0  0  0
   -5.6281    0.8097    2.2341 F   0  0  0  0  0
   -4.1599    3.7235   12.9606 H   0  0  0  0  0
   -2.8690    4.7320   12.3191 H   0  0  0  0  0
   -2.4804    3.3832   13.4034 H   0  0  0  0  0
   -4.4522    1.3029   12.2746 H   0  0  0  0  0
   -3.2898    0.5912   11.0718 H   0  0  0  0  0
   -3.9239    2.3758    9.4227 H   0  0  0  0  0
   -5.0606    3.1127   10.6295 H   0  0  0  0  0
    1.3280    4.8728    9.4322 H   0  0  0  0  0
   -0.0400    5.1424    8.3836 H   0  0  0  0  0
    1.2552    4.6862    6.6592 H   0  0  0  0  0
    3.4966    4.4727    6.8579 H   0  0  0  0  0
    3.2726    4.5685    8.5961 H   0  0  0  0  0
    3.3403    0.8505    8.6630 H   0  0  0  0  0
    2.8950    2.2057    9.6917 H   0  0  0  0  0
    1.2491    0.5832    7.9021 H   0  0  0  0  0
   -0.5101    1.3284    9.1460 H   0  0  0  0  0
    0.7887    1.6317   10.2860 H   0  0  0  0  0
    1.7719    2.3041    6.1274 H   0  0  0  0  0
    0.8841   -0.8718    3.9960 H   0  0  0  0  0
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   -3.9372    3.2964    6.9304 H   0  0  0  0  0
   -2.3318    3.8694    6.4765 H   0  0  0  0  0
   -3.9302    1.0769    3.7509 H   0  0  0  0  0
   -6.4374   -0.9140    0.5000 H   0  0  0  0  0
   -3.3991   -3.8257    1.4732 H   0  0  0  0  0
   -2.5049   -2.3218    3.1844 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 35  1  0  0  0
 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 33 34  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3629597

>  <PubChem CID>
122194420

>  <Formula>
C24H26FN5O5

>  <Molecular Weight>
483.500000

>  <IUPAC Name>
(1-methylcyclopropyl) 9-[6-(4-cyano-2-fluoroanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1(CC1)OC(=O)N2CC3COCC(C2)C3OC4=NC=NC(=C4OC)NC5=C(C=C(C=C5)C#N)F

>  <Isomeric SMILES>
CC1(CC1)OC(=O)N2CC3COCC(C2)C3OC4=NC=NC(=C4OC)NC5=C(C=C(C=C5)C#N)F

>  <InChI Std. ID>
InChI=1S/C24H26FN5O5/c1-24(5-6-24)35-23(31)30-9-15-11-33-12-16(10-30)19(15)34-22-20(32-2)21(27-13-28-22)29-18-4-3-14(8-26)7-17(18)25/h3-4,7,13,15-16,19H,5-6,9-12H2,1-2H3,(H,27,28,29)

>  <InChI Key>
DLTGSAWGCDANNP-UHFFFAOYSA-N

