
 CHEMBL3582009

 61 63  0  0  0  0  0  0  0  0999 V2000
    3.9926    0.6466   -2.1535 C   0  0  0  0  0
    3.6460    2.1351   -2.1884 C   0  0  0  0  0
    3.8048    2.8905   -0.8349 C   0  0  0  0  0
    3.4599    4.3987   -1.0185 C   0  0  0  0  0
    2.1287    4.7410   -1.6832 C   0  0  0  0  0
    2.8126    2.2314    0.1899 C   0  0  0  0  0
    1.5950    2.2312    0.0275 O   0  0  0  0  0
    3.4017    1.5686    1.2492 N   0  0  0  0  0
    2.6081    1.0747    2.3460 C   0  0  0  0  0
    5.2261    2.7647   -0.4048 N   0  0  0  0  0
    5.8229    3.4005    0.6623 C   0  0  0  0  0
    5.2388    4.1343    1.4489 O   0  0  0  0  0
    7.2532    3.0117    0.8766 C   0  0  0  0  0
    7.7512    2.1189   -0.0084 N   0  0  0  0  0
    9.0214    1.6884    0.2033 C   0  0  0  0  0
    9.8459    2.1542    1.2426 C   0  0  0  0  0
    9.2526    3.0447    2.1532 C   0  0  0  0  0
    7.9439    3.4876    1.9743 C   0  0  0  0  0
   11.1870    1.7705    1.4324 N   0  0  0  0  0
   12.1191    1.2293    0.4926 C   0  0  0  0  0
   13.2621    1.8751    1.2913 C   0  0  0  0  0
   12.1843    2.3943    2.2472 C   0  0  0  0  0
   14.2602    1.0011    1.8726 O   0  0  0  0  0
   15.2882    0.5746    0.9915 C   0  0  0  0  0
    9.5244    0.7791   -0.7080 O   0  0  0  0  0
    8.5355   -0.1645   -1.1375 C   0  0  0  0  0
    8.9498   -0.8696   -2.3988 C   0  0  0  0  0
   10.1101   -0.4158   -3.2502 C   0  0  0  0  0
   10.2098   -1.6927   -2.4607 C   0  0  0  0  0
    3.8707    0.2181   -3.1540 H   0  0  0  0  0
    3.3309    0.0979   -1.4774 H   0  0  0  0  0
    5.0262    0.4684   -1.8468 H   0  0  0  0  0
    2.6119    2.2071   -2.5444 H   0  0  0  0  0
    4.2787    2.6148   -2.9469 H   0  0  0  0  0
    4.2545    4.8723   -1.6108 H   0  0  0  0  0
    3.4645    4.9005   -0.0448 H   0  0  0  0  0
    2.0495    4.3263   -2.6906 H   0  0  0  0  0
    2.0358    5.8288   -1.7749 H   0  0  0  0  0
    1.2775    4.3973   -1.0906 H   0  0  0  0  0
    4.3564    1.8266    1.4503 H   0  0  0  0  0
    1.8298    0.4091    1.9661 H   0  0  0  0  0
    2.1507    1.9216    2.8606 H   0  0  0  0  0
    3.2657    0.5343    3.0293 H   0  0  0  0  0
    5.8587    2.1984   -0.9613 H   0  0  0  0  0
    9.8056    3.4024    3.0163 H   0  0  0  0  0
    7.4836    4.1713    2.6791 H   0  0  0  0  0
   12.0096    1.6285   -0.5196 H   0  0  0  0  0
   12.1057    0.1366    0.4795 H   0  0  0  0  0
   13.7443    2.7001    0.7496 H   0  0  0  0  0
   12.2048    1.9845    3.2607 H   0  0  0  0  0
   12.1093    3.4857    2.2805 H   0  0  0  0  0
   15.9529   -0.1021    1.5342 H   0  0  0  0  0
   15.8656    1.4370    0.6461 H   0  0  0  0  0
   14.8587    0.0447    0.1371 H   0  0  0  0  0
    7.5720    0.3071   -1.3580 H   0  0  0  0  0
    8.3849   -0.9042   -0.3419 H   0  0  0  0  0
    8.0815   -1.2740   -2.9106 H   0  0  0  0  0
   10.7101    0.4260   -2.9253 H   0  0  0  0  0
    9.9996   -0.4857   -4.3268 H   0  0  0  0  0
   10.1692   -2.6301   -3.0053 H   0  0  0  0  0
   10.8611   -1.7081   -1.5950 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  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3 10  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3582009

>  <PubChem CID>
118418663

>  <Formula>
C21H32N4O4

>  <Molecular Weight>
404.511000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(CC)(C(=O)NC)NC(=O)C1=NC(=C(C=C1)N2CC(C2)OC)OCC3CC3

>  <Isomeric SMILES>
CCC(CC)(C(=O)NC)NC(=O)C1=NC(=C(C=C1)N2CC(C2)OC)OCC3CC3

>  <InChI Std. ID>
InChI=1S/C21H32N4O4/c1-5-21(6-2,20(27)22-3)24-18(26)16-9-10-17(25-11-15(12-25)28-4)19(23-16)29-13-14-7-8-14/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,22,27)(H,24,26)

>  <InChI Key>
DFWSVWORWUYNBX-UHFFFAOYSA-N

