
 CHEMBL2181692

 60 63  0  0  0  0  0  0  0  0999 V2000
    5.1201    4.3918   -5.8835 C   0  0  0  0  0
    4.6360    3.0159   -5.4502 C   0  0  0  0  0
    5.7593    1.9827   -5.4255 C   0  0  0  0  0
    6.8051    2.3561   -4.5166 O   0  0  0  0  0
    6.6112    2.0276   -3.2095 C   0  0  0  0  0
    5.5919    1.4928   -2.7898 O   0  0  0  0  0
    7.6981    2.3574   -2.4125 N   0  0  0  0  0
    7.5606    2.2548   -0.9645 C   0  0  0  0  0
    8.8652    1.8290   -0.2971 C   0  0  0  0  0
   10.0465    2.6932   -0.7439 C   0  0  0  0  0
   10.1290    2.7342   -2.2716 C   0  0  0  0  0
    8.8096    3.1664   -2.9002 C   0  0  0  0  0
    9.8705    4.0429   -0.2889 O   0  0  0  0  0
   10.6424    4.4048    0.7917 C   0  0  0  0  0
   11.2095    3.4651    1.5618 N   0  0  0  0  0
   11.9525    3.9253    2.5808 C   0  0  0  0  0
   12.1618    5.2111    2.9016 N   0  0  0  0  0
   11.5515    6.1108    2.1237 C   0  0  0  0  0
   10.7738    5.7386    1.0502 C   0  0  0  0  0
   10.2592    6.9147    0.3210 C   0  0  0  0  0
   10.6155    8.0482    1.2962 C   0  0  0  0  0
   11.6072    7.5357    2.2647 N   0  0  0  0  0
   12.0843    8.3344    3.3160 C   0  0  0  0  0
   11.9250    9.7381    3.3509 C   0  0  0  0  0
   12.3793   10.5265    4.4115 C   0  0  0  0  0
   13.0266    9.9193    5.4813 C   0  0  0  0  0
   13.2148    8.5409    5.4935 C   0  0  0  0  0
   12.7602    7.7723    4.4147 C   0  0  0  0  0
   13.5561   10.8873    6.8679 S   0  0  0  0  0
   12.8168   12.1352    6.8357 O   0  0  0  0  0
   13.5131   10.0294    8.0384 O   0  0  0  0  0
   15.2527   11.2413    6.5010 C   0  0  0  0  0
   11.3142   10.3848    2.3464 F   0  0  0  0  0
    4.2779    5.0899   -5.9275 H   0  0  0  0  0
    5.5783    4.3514   -6.8768 H   0  0  0  0  0
    5.8552    4.7951   -5.1802 H   0  0  0  0  0
    3.8526    2.6768   -6.1371 H   0  0  0  0  0
    4.1848    3.1057   -4.4560 H   0  0  0  0  0
    6.2155    1.9050   -6.4187 H   0  0  0  0  0
    5.3719    0.9865   -5.1809 H   0  0  0  0  0
    6.7717    1.5408   -0.7039 H   0  0  0  0  0
    7.2394    3.2366   -0.5966 H   0  0  0  0  0
    8.7408    1.8819    0.7905 H   0  0  0  0  0
    9.0725    0.7829   -0.5553 H   0  0  0  0  0
   10.9849    2.2505   -0.3877 H   0  0  0  0  0
   10.9159    3.4304   -2.5848 H   0  0  0  0  0
   10.3980    1.7379   -2.6433 H   0  0  0  0  0
    8.5830    4.2119   -2.6591 H   0  0  0  0  0
    8.9005    3.1005   -3.9885 H   0  0  0  0  0
   12.4362    3.1831    3.2072 H   0  0  0  0  0
    9.1817    6.8681    0.1390 H   0  0  0  0  0
   10.7888    7.0370   -0.6298 H   0  0  0  0  0
    9.7097    8.3676    1.8294 H   0  0  0  0  0
   10.9984    8.8985    0.7213 H   0  0  0  0  0
   12.2055   11.5987    4.3844 H   0  0  0  0  0
   13.6965    8.0464    6.3338 H   0  0  0  0  0
   12.9341    6.7018    4.4729 H   0  0  0  0  0
   15.8013   10.3026    6.4043 H   0  0  0  0  0
   15.6630   11.8274    7.3257 H   0  0  0  0  0
   15.3033   11.8180    5.5746 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  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 13  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
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 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 33  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181692

>  <PubChem CID>
58017036

>  <Formula>
C22H27FN4O5S

>  <Molecular Weight>
478.539000

>  <IUPAC Name>
propyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCOC(=O)N1CCC(CC1)OC2=NC=NC3=C2CCN3C4=C(C=C(C=C4)S(=O)(=O)C)F

>  <Isomeric SMILES>
CCCOC(=O)N1CCC(CC1)OC2=NC=NC3=C2CCN3C4=C(C=C(C=C4)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C22H27FN4O5S/c1-3-12-31-22(28)26-9-6-15(7-10-26)32-21-17-8-11-27(20(17)24-14-25-21)19-5-4-16(13-18(19)23)33(2,29)30/h4-5,13-15H,3,6-12H2,1-2H3

>  <InChI Key>
AYDNCPUQJHOLMO-UHFFFAOYSA-N

