
 CHEMBL2204975

 66 70  0  0  0  0  0  0  0  0999 V2000
   -1.9573    3.5650    3.1837 C   0  0  0  0  0
   -1.6458    3.3086    1.7151 C   0  0  0  0  0
   -0.5184    4.1502    1.2074 C   0  0  0  0  0
   -0.5687    5.5230    1.1528 C   0  0  0  0  0
    0.4380    6.2973    0.7015 N   0  0  0  0  0
    1.5567    5.6914    0.2660 C   0  0  0  0  0
    1.6867    4.3536    0.2714 N   0  0  0  0  0
    0.6573    3.6168    0.7355 C   0  0  0  0  0
    2.6064    6.4794   -0.2274 N   0  0  0  0  0
    3.8967    5.7898   -0.2623 C   0  0  0  0  0
    4.9339    6.6422   -0.9945 C   0  0  0  0  0
    5.0412    8.0680   -0.4252 C   0  0  0  0  0
    3.6394    8.6997   -0.4465 C   0  0  0  0  0
    2.5933    7.8497    0.2788 C   0  0  0  0  0
    5.7050    8.1131    0.9742 C   0  0  0  0  0
    5.9783    9.5538    1.4690 C   0  0  0  0  0
    7.4485    9.5249    1.6082 C   0  0  0  0  0
    8.3227   10.5335    1.9723 C   0  0  0  0  0
    9.6878   10.2283    2.0096 C   0  0  0  0  0
   10.1607    8.9817    1.7349 N   0  0  0  0  0
    9.2686    8.0244    1.3766 C   0  0  0  0  0
    7.9216    8.2722    1.3010 C   0  0  0  0  0
    6.9630    7.3781    0.9328 O   0  0  0  0  0
   10.6877   11.3172    2.3766 C   0  0  0  0  0
   10.7901   11.5063    3.8963 C   0  0  0  0  0
   11.6869   10.4702    4.5667 C   0  0  0  0  0
   13.0214   10.4060    3.9280 N   0  0  0  0  0
   12.9389   10.0977    2.4798 C   0  0  0  0  0
   12.0812   11.1265    1.7501 C   0  0  0  0  0
   14.2313   11.4770    4.4293 S   0  0  0  0  0
   15.4003   11.2702    3.6021 O   0  0  0  0  0
   13.6458   12.7925    4.5764 O   0  0  0  0  0
   14.6195   10.8495    6.0500 C   0  0  0  0  0
   -2.7574    2.8989    3.5221 H   0  0  0  0  0
   -2.2875    4.5956    3.3511 H   0  0  0  0  0
   -1.0774    3.3874    3.8114 H   0  0  0  0  0
   -2.5380    3.5000    1.1070 H   0  0  0  0  0
   -1.4073    2.2454    1.5880 H   0  0  0  0  0
   -1.4477    6.0721    1.4782 H   0  0  0  0  0
    0.8251    2.5438    0.7094 H   0  0  0  0  0
    3.8236    4.8405   -0.8082 H   0  0  0  0  0
    4.2407    5.5652    0.7550 H   0  0  0  0  0
    5.9056    6.1366   -0.9799 H   0  0  0  0  0
    4.6438    6.7134   -2.0519 H   0  0  0  0  0
    5.6858    8.6333   -1.1124 H   0  0  0  0  0
    3.6485    9.7070   -0.0178 H   0  0  0  0  0
    3.3284    8.8166   -1.4935 H   0  0  0  0  0
    2.7819    7.8604    1.3598 H   0  0  0  0  0
    1.6218    8.3305    0.1073 H   0  0  0  0  0
    5.0735    7.5987    1.7082 H   0  0  0  0  0
    5.4906    9.7323    2.4325 H   0  0  0  0  0
    5.6669   10.3220    0.7561 H   0  0  0  0  0
    7.9616   11.5289    2.2063 H   0  0  0  0  0
    9.6826    7.0495    1.1462 H   0  0  0  0  0
   10.2868   12.2480    1.9500 H   0  0  0  0  0
    9.7984   11.4852    4.3642 H   0  0  0  0  0
   11.1906   12.5084    4.0888 H   0  0  0  0  0
   11.7832   10.6998    5.6324 H   0  0  0  0  0
   11.2292    9.4752    4.5155 H   0  0  0  0  0
   13.9368   10.0611    2.0311 H   0  0  0  0  0
   12.5449    9.0827    2.3697 H   0  0  0  0  0
   12.6031   12.0923    1.7786 H   0  0  0  0  0
   11.9954   10.8519    0.6918 H   0  0  0  0  0
   13.7620   10.9800    6.7106 H   0  0  0  0  0
   15.4661   11.4227    6.4354 H   0  0  0  0  0
   14.8969    9.7972    5.9650 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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  8 40  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
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 13 14  1  0  0  0
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 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 53  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 54  1  0  0  0
 22 23  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204975

>  <PubChem CID>
71455832

>  <Formula>
C24H33N5O3S

>  <Molecular Weight>
471.620000

>  <IUPAC Name>
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydrofuro[2,3-c]pyridine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=CN=C(N=C1)N2CCC(CC2)C3CC4=CC(=NC=C4O3)C5CCN(CC5)S(=O)(=O)C

>  <Isomeric SMILES>
CCC1=CN=C(N=C1)N2CCC(CC2)C3CC4=CC(=NC=C4O3)C5CCN(CC5)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C24H33N5O3S/c1-3-17-14-26-24(27-15-17)28-8-4-19(5-9-28)22-13-20-12-21(25-16-23(20)32-22)18-6-10-29(11-7-18)33(2,30)31/h12,14-16,18-19,22H,3-11,13H2,1-2H3

>  <InChI Key>
ACOOCLBBJBYZLG-UHFFFAOYSA-N

