
 CHEMBL3663407

 50 54  0  0  0  0  0  0  0  0999 V2000
    8.3990   -2.2896    1.9382 C   0  0  0  0  0
    7.3932   -1.4434    1.2193 C   0  0  0  0  0
    6.4143   -2.0873    0.5507 N   0  0  0  0  0
    5.4678   -1.3365   -0.0988 C   0  0  0  0  0
    5.4517    0.0560   -0.0938 C   0  0  0  0  0
    6.4884    0.6871    0.6114 C   0  0  0  0  0
    7.4599   -0.0598    1.2772 C   0  0  0  0  0
    4.4411    0.8884   -0.7258 C   0  0  0  0  0
    4.5623    2.1247   -1.1787 N   0  0  0  0  0
    3.2979    2.4494   -1.5984 C   0  0  0  0  0
    2.4411    1.4118   -1.3370 C   0  0  0  0  0
    3.1547    0.4164   -0.7413 O   0  0  0  0  0
    4.4742   -2.1540   -0.8690 C   0  0  0  0  0
    4.1910   -1.8565   -2.0275 O   0  0  0  0  0
    3.9408   -3.2653   -0.2343 N   0  0  0  0  0
    3.7462   -3.4570    1.1900 C   0  0  0  0  0
    2.3130   -2.9141    1.3558 C   0  0  0  0  0
    1.6576   -3.2726   -0.0000 C   0  0  0  0  0
    2.8005   -3.9979   -0.7382 C   0  0  0  0  0
    3.0003   -5.3725   -0.0643 C   0  0  0  0  0
    3.7131   -4.9912    1.2639 C   0  0  0  0  0
    3.8252   -6.3296   -0.9282 C   0  0  0  0  0
    3.9375   -7.5663   -0.2196 O   0  0  0  0  0
    4.3380   -8.6177   -1.0106 C   0  0  0  0  0
    4.9700   -9.6077   -0.3565 N   0  0  0  0  0
    5.2799  -10.6983   -1.0905 C   0  0  0  0  0
    4.9633  -10.8279   -2.4199 C   0  0  0  0  0
    4.3057   -9.7655   -2.9880 C   0  0  0  0  0
    3.9776   -8.6461   -2.3074 N   0  0  0  0  0
    5.2704  -11.9259   -3.1181 F   0  0  0  0  0
    8.3429   -3.3290    1.5979 H   0  0  0  0  0
    8.2039   -2.2681    3.0146 H   0  0  0  0  0
    9.4141   -1.9279    1.7477 H   0  0  0  0  0
    6.5332    1.7750    0.6531 H   0  0  0  0  0
    8.2505    0.4394    1.8292 H   0  0  0  0  0
    3.0763    3.4038   -2.0554 H   0  0  0  0  0
    1.3885    1.2284   -1.4905 H   0  0  0  0  0
    4.4688   -2.9851    1.8554 H   0  0  0  0  0
    1.7863   -3.3567    2.2066 H   0  0  0  0  0
    2.3207   -1.8252    1.4818 H   0  0  0  0  0
    1.3740   -2.3537   -0.5259 H   0  0  0  0  0
    0.7625   -3.8908    0.1186 H   0  0  0  0  0
    2.6975   -4.0055   -1.8255 H   0  0  0  0  0
    2.0402   -5.8551    0.1587 H   0  0  0  0  0
    4.7335   -5.3910    1.2963 H   0  0  0  0  0
    3.1726   -5.3572    2.1427 H   0  0  0  0  0
    4.8297   -5.9319   -1.1181 H   0  0  0  0  0
    3.3029   -6.4471   -1.8848 H   0  0  0  0  0
    5.7986  -11.4909   -0.5622 H   0  0  0  0  0
    4.0096   -9.7878   -4.0312 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663407

>  <PubChem CID>
90412493

>  <Formula>
C21H20FN5O3

>  <Molecular Weight>
409.421000

>  <IUPAC Name>
[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(1,3-oxazol-2-yl)pyridin-2-yl]methanone

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NC(=C(C=C1)C2=NC=CO2)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=N5)F

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)C2=NC=CO2)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=N5)F

>  <InChI Std. ID>
InChI=1S/C21H20FN5O3/c1-12-2-4-16(19-23-6-7-29-19)18(26-12)20(28)27-15-3-5-17(27)13(8-15)11-30-21-24-9-14(22)10-25-21/h2,4,6-7,9-10,13,15,17H,3,5,8,11H2,1H3

>  <InChI Key>
FHSUUOFPYHOBCL-UHFFFAOYSA-N

