
 CHEMBL442261

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.7168    3.1888    6.5564 C   0  0  0  0  0
    3.8226    3.9770    5.6552 C   0  0  0  0  0
    3.9625    4.9478    4.5571 C   0  0  0  0  0
    4.0011    4.2988    3.2349 N   0  0  0  0  0
    5.2107    3.4746    3.0751 C   0  0  0  0  0
    5.2395    2.7915    1.7058 C   0  0  0  0  0
    5.1408    3.7983    0.5511 C   0  0  0  0  0
    3.9232    4.7003    0.7799 C   0  0  0  0  0
    3.9087    5.3205    2.1802 C   0  0  0  0  0
    6.4310    4.6197    0.3734 C   0  0  0  0  0
    7.5102    3.7166    0.1213 O   0  0  0  0  0
    8.7429    4.3313    0.0059 C   0  0  0  0  0
    8.8099    5.6743    0.0874 N   0  0  0  0  0
   10.0098    6.2522   -0.0481 C   0  0  0  0  0
   10.0666    7.6394   -0.0051 C   0  0  0  0  0
   11.2658    8.3369   -0.1583 C   0  0  0  0  0
   12.4429    7.6353   -0.3666 C   0  0  0  0  0
   12.4130    6.2415   -0.4071 C   0  0  0  0  0
   11.2038    5.5209   -0.2360 C   0  0  0  0  0
   11.1126    4.1005   -0.2436 C   0  0  0  0  0
    9.8432    3.5023   -0.1828 C   0  0  0  0  0
    9.6742    2.0078   -0.2456 C   0  0  0  0  0
   10.9067    1.3177   -0.8126 C   0  0  0  0  0
   12.1456    1.8857   -0.1470 C   0  0  0  0  0
   12.2694    3.3074   -0.4472 N   0  0  0  0  0
    3.6228    2.4845    7.3496 H   0  0  0  0  0
    4.8544    5.5672    4.7158 H   0  0  0  0  0
    3.0963    5.6202    4.6062 H   0  0  0  0  0
    5.2329    2.6803    3.8301 H   0  0  0  0  0
    6.1175    4.0753    3.2177 H   0  0  0  0  0
    6.1457    2.1815    1.6179 H   0  0  0  0  0
    4.3940    2.0934    1.6396 H   0  0  0  0  0
    4.9886    3.2251   -0.3732 H   0  0  0  0  0
    3.8890    5.4941    0.0242 H   0  0  0  0  0
    3.0103    4.1046    0.6466 H   0  0  0  0  0
    4.7204    6.0530    2.2732 H   0  0  0  0  0
    2.9675    5.8740    2.2884 H   0  0  0  0  0
    6.6383    5.2134    1.2709 H   0  0  0  0  0
    6.3096    5.2941   -0.4839 H   0  0  0  0  0
    9.1446    8.1966    0.1455 H   0  0  0  0  0
   11.2714    9.4230   -0.1245 H   0  0  0  0  0
   13.3815    8.1659   -0.5032 H   0  0  0  0  0
   13.3466    5.7182   -0.5943 H   0  0  0  0  0
    9.4811    1.6391    0.7697 H   0  0  0  0  0
    8.8117    1.7430   -0.8684 H   0  0  0  0  0
   10.8402    0.2369   -0.6469 H   0  0  0  0  0
   10.9586    1.4798   -1.8971 H   0  0  0  0  0
   13.0353    1.3711   -0.5255 H   0  0  0  0  0
   12.1175    1.7309    0.9387 H   0  0  0  0  0
   13.0879    3.7220   -0.0102 H   0  0  0  0  0
  1  2  3  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 21  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL442261

>  <PubChem CID>
11823880

>  <Formula>
C21H25N3O

>  <Molecular Weight>
335.451000

>  <IUPAC Name>
5-[(1-prop-2-ynylpiperidin-4-yl)methoxy]-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C#CCN1CCC(CC1)COC2=NC3=CC=CC=C3C4=C2CCCN4

>  <Isomeric SMILES>
C#CCN1CCC(CC1)COC2=NC3=CC=CC=C3C4=C2CCCN4

>  <InChI Std. ID>
InChI=1S/C21H25N3O/c1-2-12-24-13-9-16(10-14-24)15-25-21-18-7-5-11-22-20(18)17-6-3-4-8-19(17)23-21/h1,3-4,6,8,16,22H,5,7,9-15H2

>  <InChI Key>
CQHJLXFCDHQMED-UHFFFAOYSA-N

