
 CHEMBL3582013

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.5727   -1.0832   -1.5515 C   0  0  0  0  0
    3.7969   -0.5039   -0.2722 O   0  0  0  0  0
    2.9577    0.6315    0.0577 C   0  0  0  0  0
    3.4331    1.5391    1.2088 C   0  0  0  0  0
    3.2680    2.6648    0.3401 N   0  0  0  0  0
    3.0798    1.8735   -0.8348 C   0  0  0  0  0
    3.7716    3.9723    0.4427 C   0  0  0  0  0
    4.1015    4.6138    1.6524 C   0  0  0  0  0
    4.5587    5.8904    1.7480 N   0  0  0  0  0
    4.6872    6.5710    0.5793 C   0  0  0  0  0
    4.3848    6.0467   -0.6655 C   0  0  0  0  0
    3.9199    4.7405   -0.7245 C   0  0  0  0  0
    5.1568    7.9861    0.6752 C   0  0  0  0  0
    5.2656    8.6910   -0.3219 O   0  0  0  0  0
    5.4011    8.4275    1.9588 N   0  0  0  0  0
    5.8892    9.7941    2.3023 C   0  0  0  0  0
    6.1931    9.9879    3.8037 C   0  0  0  0  0
    7.5644   10.3604    3.5224 O   0  0  0  0  0
    7.4137    9.9615    2.1390 C   0  0  0  0  0
    5.0737   10.9197    1.6704 C   0  0  0  0  0
    3.5931   10.8069    1.9219 C   0  0  0  0  0
    3.0680   11.0904    2.9920 O   0  0  0  0  0
    2.8642   10.3276    0.8737 N   0  0  0  0  0
    4.0139    3.8874    2.8239 O   0  0  0  0  0
    3.5758    4.6830    3.9264 C   0  0  0  0  0
    3.5336    3.8168    5.1522 C   0  0  0  0  0
    2.3545    3.8753    6.0925 C   0  0  0  0  0
    2.5842    2.6495    5.2533 C   0  0  0  0  0
    4.1232   -2.0252   -1.6116 H   0  0  0  0  0
    3.9415   -0.4142   -2.3340 H   0  0  0  0  0
    2.5076   -1.2801   -1.7036 H   0  0  0  0  0
    1.9167    0.3082    0.1905 H   0  0  0  0  0
    4.4698    1.3834    1.5216 H   0  0  0  0  0
    2.7678    1.5691    2.0756 H   0  0  0  0  0
    2.1752    2.1445   -1.3855 H   0  0  0  0  0
    3.9495    1.8826   -1.4977 H   0  0  0  0  0
    4.5010    6.6363   -1.5693 H   0  0  0  0  0
    3.6736    4.3219   -1.6963 H   0  0  0  0  0
    5.2659    7.7218    2.6826 H   0  0  0  0  0
    6.1558    9.0867    4.4250 H   0  0  0  0  0
    5.6542   10.7942    4.3095 H   0  0  0  0  0
    7.7407   10.7496    1.4540 H   0  0  0  0  0
    7.9812    9.0479    1.9319 H   0  0  0  0  0
    5.2584   10.9801    0.5915 H   0  0  0  0  0
    5.3896   11.8960    2.0619 H   0  0  0  0  0
    3.3167    9.9378    0.0528 H   0  0  0  0  0
    1.8762   10.1670    1.0126 H   0  0  0  0  0
    2.5821    5.0953    3.7089 H   0  0  0  0  0
    4.2712    5.5073    4.1265 H   0  0  0  0  0
    4.5220    3.6863    5.5799 H   0  0  0  0  0
    1.5061    4.5018    5.8402 H   0  0  0  0  0
    2.5478    3.8045    7.1571 H   0  0  0  0  0
    2.9405    1.7532    5.7489 H   0  0  0  0  0
    1.9102    2.4591    4.4270 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
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 26 28  1  0  0  0
 26 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3582013

>  <PubChem CID>
118418664

>  <Formula>
C19H26N4O5

>  <Molecular Weight>
390.440000

>  <IUPAC Name>
N-[3-(2-amino-2-oxoethyl)oxetan-3-yl]-6-(cyclopropylmethoxy)-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1CN(C1)C2=C(N=C(C=C2)C(=O)NC3(COC3)CC(=O)N)OCC4CC4

>  <Isomeric SMILES>
COC1CN(C1)C2=C(N=C(C=C2)C(=O)NC3(COC3)CC(=O)N)OCC4CC4

>  <InChI Std. ID>
InChI=1S/C19H26N4O5/c1-26-13-7-23(8-13)15-5-4-14(21-18(15)28-9-12-2-3-12)17(25)22-19(6-16(20)24)10-27-11-19/h4-5,12-13H,2-3,6-11H2,1H3,(H2,20,24)(H,22,25)

>  <InChI Key>
DVRPSQSROOCQMI-UHFFFAOYSA-N

