
 CHEMBL3935833

 60 62  0  0  0  0  0  0  0  0999 V2000
    1.1205    0.1399    0.8771 C   0  0  0  0  0
    1.7698    1.4538    1.3383 C   0  0  0  0  0
    3.0729    1.1338    2.1191 C   0  0  0  0  0
    3.4456    2.2337    2.9558 O   0  0  0  0  0
    4.5755    1.9227    3.7597 C   0  0  0  0  0
    1.8649    2.3990    0.1976 N   0  0  0  0  0
    2.7489    1.9634   -0.9080 C   0  0  0  0  0
    2.7339    2.9740   -2.0784 C   0  0  0  0  0
    3.1084    4.2948   -1.5873 N   0  0  0  0  0
    2.2109    4.7785   -0.5409 C   0  0  0  0  0
    2.2007    3.7771    0.6366 C   0  0  0  0  0
    4.4596    4.6020   -1.5837 C   0  0  0  0  0
    5.3007    3.9497   -2.1924 O   0  0  0  0  0
    4.7648    5.6657   -0.7837 O   0  0  0  0  0
    6.1757    5.9094   -0.6094 C   0  0  0  0  0
    6.3975    7.3798   -0.2500 C   0  0  0  0  0
    6.0192    7.7169    1.1929 C   0  0  0  0  0
    6.6575    6.7537    2.1032 N   0  0  0  0  0
    6.2424    5.3709    1.8585 C   0  0  0  0  0
    6.7275    4.9706    0.4671 C   0  0  0  0  0
    6.8363    7.1895    3.4169 C   0  0  0  0  0
    6.5082    8.4609    3.7393 N   0  0  0  0  0
    6.7862    8.9244    4.9875 C   0  0  0  0  0
    7.3979    8.1737    5.9758 C   0  0  0  0  0
    7.7141    6.8580    5.6635 C   0  0  0  0  0
    7.4446    6.3755    4.3774 C   0  0  0  0  0
    7.6822    8.8033    7.2848 C   0  0  0  0  0
    7.1541    9.8567    7.6170 O   0  0  0  0  0
    8.5866    8.1891    8.1073 N   0  0  0  0  0
    0.2150    0.3294    0.2902 H   0  0  0  0  0
    0.8247   -0.4621    1.7439 H   0  0  0  0  0
    1.8039   -0.4679    0.2750 H   0  0  0  0  0
    1.0648    1.9023    2.0519 H   0  0  0  0  0
    3.8981    0.8897    1.4418 H   0  0  0  0  0
    2.9010    0.2612    2.7617 H   0  0  0  0  0
    4.7932    2.7848    4.3959 H   0  0  0  0  0
    5.4479    1.7222    3.1307 H   0  0  0  0  0
    4.3665    1.0612    4.4015 H   0  0  0  0  0
    2.4236    0.9971   -1.3056 H   0  0  0  0  0
    3.7799    1.8502   -0.5527 H   0  0  0  0  0
    3.4151    2.6422   -2.8693 H   0  0  0  0  0
    1.7297    3.0433   -2.5136 H   0  0  0  0  0
    2.5068    5.7725   -0.1924 H   0  0  0  0  0
    1.2077    4.8652   -0.9755 H   0  0  0  0  0
    3.1904    3.7989    1.1048 H   0  0  0  0  0
    1.4666    4.1218    1.3736 H   0  0  0  0  0
    6.6943    5.7297   -1.5598 H   0  0  0  0  0
    5.8267    8.0251   -0.9279 H   0  0  0  0  0
    7.4607    7.6139   -0.3908 H   0  0  0  0  0
    6.3565    8.7450    1.3736 H   0  0  0  0  0
    4.9294    7.6953    1.3206 H   0  0  0  0  0
    6.6644    4.6547    2.5682 H   0  0  0  0  0
    5.1509    5.2846    1.9347 H   0  0  0  0  0
    7.8239    5.0036    0.4441 H   0  0  0  0  0
    6.4248    3.9352    0.2754 H   0  0  0  0  0
    6.5053    9.9609    5.1585 H   0  0  0  0  0
    8.1691    6.1908    6.3866 H   0  0  0  0  0
    7.7608    5.3670    4.1392 H   0  0  0  0  0
    9.2035    7.4483    7.8079 H   0  0  0  0  0
    8.8300    8.6844    8.9559 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  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 12  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
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 16 17  1  0  0  0
 16 48  1  0  0  0
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 17 18  1  0  0  0
 17 50  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 27 28  2  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3935833

>  <PubChem CID>
89487682

>  <Formula>
C20H31N5O4

>  <Molecular Weight>
405.499000

>  <IUPAC Name>
[1-(5-carbamoylpyridin-2-yl)piperidin-4-yl] 4-(1-methoxypropan-2-yl)piperazine-1-carboxylate

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(COC)N1CCN(CC1)C(=O)OC2CCN(CC2)C3=NC=C(C=C3)C(=O)N

>  <Isomeric SMILES>
CC(COC)N1CCN(CC1)C(=O)OC2CCN(CC2)C3=NC=C(C=C3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C20H31N5O4/c1-15(14-28-2)23-9-11-25(12-10-23)20(27)29-17-5-7-24(8-6-17)18-4-3-16(13-22-18)19(21)26/h3-4,13,15,17H,5-12,14H2,1-2H3,(H2,21,26)

>  <InChI Key>
AFRYPGHDTPQVRQ-UHFFFAOYSA-N

