
 CHEMBL3663426

 54 58  0  0  0  0  0  0  0  0999 V2000
    4.5018   -3.7852    4.5096 C   0  0  0  0  0
    5.2290   -3.4641    3.2385 C   0  0  0  0  0
    4.8516   -4.0876    2.0402 C   0  0  0  0  0
    5.4880   -3.8225    0.8006 C   0  0  0  0  0
    6.5516   -2.9005    0.8133 C   0  0  0  0  0
    6.9179   -2.2589    2.0162 C   0  0  0  0  0
    6.2773   -2.5508    3.2185 C   0  0  0  0  0
    7.2255   -2.4184   -0.4254 C   0  0  0  0  0
    6.5479   -2.0668   -1.3848 O   0  0  0  0  0
    8.5903   -2.2364   -0.3768 N   0  0  0  0  0
    9.6223   -2.8802    0.4113 C   0  0  0  0  0
   10.2696   -3.7796   -0.6569 C   0  0  0  0  0
   10.1313   -2.9305   -1.9413 C   0  0  0  0  0
    9.3936   -1.6773   -1.4385 C   0  0  0  0  0
   10.3828   -0.8247   -0.6128 C   0  0  0  0  0
   10.5604   -1.6840    0.6761 C   0  0  0  0  0
    9.7899    0.5591   -0.3185 C   0  0  0  0  0
   10.7929    1.3697    0.3079 O   0  0  0  0  0
   10.4721    2.7143    0.2767 C   0  0  0  0  0
    9.1991    3.0943    0.0244 N   0  0  0  0  0
    8.9678    4.4267   -0.0440 C   0  0  0  0  0
    9.9508    5.3840    0.1346 C   0  0  0  0  0
   11.2445    4.9721    0.4170 C   0  0  0  0  0
   11.5128    3.6069    0.4993 C   0  0  0  0  0
    9.6626    6.6873    0.0329 F   0  0  0  0  0
    4.9890   -4.5156   -0.3983 C   0  0  0  0  0
    5.8728   -4.9917   -1.2941 N   0  0  0  0  0
    5.3533   -5.6752   -2.3336 C   0  0  0  0  0
    4.0127   -5.9481   -2.4816 C   0  0  0  0  0
    3.1989   -5.4610   -1.4894 C   0  0  0  0  0
    3.6560   -4.7526   -0.4430 N   0  0  0  0  0
    3.4219   -3.6723    4.3662 H   0  0  0  0  0
    4.7988   -3.1130    5.3211 H   0  0  0  0  0
    4.7189   -4.8126    4.8180 H   0  0  0  0  0
    4.0227   -4.7971    2.0633 H   0  0  0  0  0
    7.6906   -1.4934    2.0140 H   0  0  0  0  0
    6.5866   -2.0380    4.1263 H   0  0  0  0  0
    9.2927   -3.4215    1.2982 H   0  0  0  0  0
   11.3102   -4.0327   -0.4314 H   0  0  0  0  0
    9.7047   -4.7118   -0.7731 H   0  0  0  0  0
    9.5265   -3.4716   -2.6776 H   0  0  0  0  0
   11.1003   -2.6997   -2.3953 H   0  0  0  0  0
    8.8383   -1.1418   -2.2115 H   0  0  0  0  0
   11.3466   -0.7003   -1.1211 H   0  0  0  0  0
   10.2448   -1.1333    1.5689 H   0  0  0  0  0
   11.6001   -1.9966    0.8198 H   0  0  0  0  0
    8.9174    0.4824    0.3429 H   0  0  0  0  0
    9.4837    1.0055   -1.2737 H   0  0  0  0  0
    7.9450    4.7169   -0.2602 H   0  0  0  0  0
   12.0294    5.7065    0.5601 H   0  0  0  0  0
   12.5130    3.2450    0.7078 H   0  0  0  0  0
    6.0745   -6.0135   -3.0710 H   0  0  0  0  0
    3.6242   -6.5093   -3.3201 H   0  0  0  0  0
    2.1258   -5.6311   -1.5043 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
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 29 30  1  0  0  0
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 30 31  2  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663426

>  <PubChem CID>
90412175

>  <Formula>
C24H23FN4O2

>  <Molecular Weight>
418.472000

>  <IUPAC Name>
[3-[(5-fluoropyridin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C(=O)N2C3CCC2C(C3)COC4=NC=C(C=C4)F)C5=NC=CC=N5

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C(=O)N2C3CCC2C(C3)COC4=NC=C(C=C4)F)C5=NC=CC=N5

>  <InChI Std. ID>
InChI=1S/C24H23FN4O2/c1-15-3-6-19(20(11-15)23-26-9-2-10-27-23)24(30)29-18-5-7-21(29)16(12-18)14-31-22-8-4-17(25)13-28-22/h2-4,6,8-11,13,16,18,21H,5,7,12,14H2,1H3

>  <InChI Key>
AWFBWQSVKFITPK-UHFFFAOYSA-N

