
 CHEMBL3663408

 56 60  0  0  0  0  0  0  0  0999 V2000
    2.6926   -3.8424    7.4681 C   0  0  0  0  0
    2.6995   -3.0569    6.1938 C   0  0  0  0  0
    2.7310   -3.7466    5.0422 N   0  0  0  0  0
    2.6884   -3.0517    3.8519 C   0  0  0  0  0
    2.6306   -1.6475    3.7464 C   0  0  0  0  0
    2.6080   -0.9928    4.9945 C   0  0  0  0  0
    2.6376   -1.6793    6.2109 C   0  0  0  0  0
    2.6292   -0.8782    2.6021 N   0  0  0  0  0
    3.3152   -1.1964    1.3522 C   0  0  0  0  0
    2.6663   -0.2677    0.3272 C   0  0  0  0  0
    2.3130    0.9569    1.1489 C   0  0  0  0  0
    1.8559    0.3609    2.4772 C   0  0  0  0  0
    2.5475   -3.9948    2.6859 C   0  0  0  0  0
    1.6804   -3.8309    1.8280 O   0  0  0  0  0
    3.3722   -5.1014    2.6744 N   0  0  0  0  0
    4.6547   -5.3303    3.3049 C   0  0  0  0  0
    4.4922   -6.7937    3.7483 C   0  0  0  0  0
    3.5714   -7.3791    2.6508 C   0  0  0  0  0
    3.3578   -6.1756    1.7143 C   0  0  0  0  0
    4.6809   -5.9275    0.9596 C   0  0  0  0  0
    5.5748   -5.2889    2.0655 C   0  0  0  0  0
    4.4730   -5.0113   -0.2466 C   0  0  0  0  0
    5.6542   -5.0575   -1.0528 O   0  0  0  0  0
    5.3674   -5.3532   -2.3656 C   0  0  0  0  0
    4.2809   -4.7994   -2.9377 N   0  0  0  0  0
    4.0376   -5.1663   -4.2137 C   0  0  0  0  0
    4.8443   -6.0271   -4.9148 C   0  0  0  0  0
    5.9438   -6.5068   -4.2466 C   0  0  0  0  0
    6.2329   -6.1854   -2.9670 N   0  0  0  0  0
    4.5729   -6.3810   -6.1766 F   0  0  0  0  0
    2.8472   -4.9080    7.2687 H   0  0  0  0  0
    1.7292   -3.7259    7.9739 H   0  0  0  0  0
    3.4925   -3.5018    8.1322 H   0  0  0  0  0
    2.6000    0.0919    5.0457 H   0  0  0  0  0
    2.6172   -1.1306    7.1472 H   0  0  0  0  0
    3.2242   -2.2261    1.0181 H   0  0  0  0  0
    4.3809   -0.9624    1.4570 H   0  0  0  0  0
    3.3297   -0.0393   -0.5116 H   0  0  0  0  0
    1.7524   -0.7254   -0.0708 H   0  0  0  0  0
    3.2061    1.5752    1.3020 H   0  0  0  0  0
    1.5433    1.5786    0.6828 H   0  0  0  0  0
    2.0403    1.0830    3.2776 H   0  0  0  0  0
    0.7851    0.1281    2.4480 H   0  0  0  0  0
    4.9473   -4.6344    4.0910 H   0  0  0  0  0
    5.4448   -7.3267    3.8229 H   0  0  0  0  0
    3.9856   -6.8538    4.7187 H   0  0  0  0  0
    2.6219   -7.6949    3.0985 H   0  0  0  0  0
    4.0160   -8.2435    2.1477 H   0  0  0  0  0
    2.4596   -6.2362    1.0962 H   0  0  0  0  0
    5.1278   -6.8688    0.6151 H   0  0  0  0  0
    5.8348   -4.2533    1.8180 H   0  0  0  0  0
    6.5036   -5.8481    2.2185 H   0  0  0  0  0
    4.3164   -3.9720    0.0563 H   0  0  0  0  0
    3.5732   -5.3458   -0.7773 H   0  0  0  0  0
    3.1480   -4.7413   -4.6657 H   0  0  0  0  0
    6.6360   -7.1869   -4.7300 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 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 12 43  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 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  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 55  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663408

>  <PubChem CID>
90412362

>  <Formula>
C22H26FN5O2

>  <Molecular Weight>
411.481000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=C(C=C1)N2CCCC2)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=N5)F

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)N2CCCC2)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=N5)F

>  <InChI Std. ID>
InChI=1S/C22H26FN5O2/c1-14-4-6-19(27-8-2-3-9-27)20(26-14)21(29)28-17-5-7-18(28)15(10-17)13-30-22-24-11-16(23)12-25-22/h4,6,11-12,15,17-18H,2-3,5,7-10,13H2,1H3

>  <InChI Key>
CSTPGELOUGJKMU-UHFFFAOYSA-N

