
 CHEMBL349824

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.6435    3.7060   -1.6782 C   0  0  0  0  0
    2.5814    3.1705   -0.6050 C   0  0  0  0  0
    3.2661    1.8734   -1.0581 C   0  0  0  0  0
    4.0974    1.2449   -0.0111 N   0  0  0  0  0
    5.2087    2.1029    0.4403 C   0  0  0  0  0
    6.2730    2.3638   -0.6372 C   0  0  0  0  0
    6.6938    1.0922   -1.3126 C   0  0  0  0  0
    5.9447   -0.0235   -1.2308 C   0  0  0  0  0
    4.6204   -0.0672   -0.4886 C   0  0  0  0  0
    4.8404   -1.0627    0.6635 C   0  0  0  0  0
    5.1223   -2.3913    0.1912 O   0  0  0  0  0
    5.9668   -2.4699   -0.8939 C   0  0  0  0  0
    6.3985   -1.3675   -1.6654 C   0  0  0  0  0
    7.1924   -1.6185   -2.8067 C   0  0  0  0  0
    7.6052   -2.9274   -3.0990 C   0  0  0  0  0
    7.1941   -3.9976   -2.3059 C   0  0  0  0  0
    6.3626   -3.7704   -1.2159 C   0  0  0  0  0
    7.5479   -0.5487   -3.5918 O   0  0  0  0  0
    7.7507   -0.8208   -4.9738 C   0  0  0  0  0
    1.1681    4.6313   -1.3370 H   0  0  0  0  0
    0.8542    2.9838   -1.9090 H   0  0  0  0  0
    2.1904    3.9265   -2.6008 H   0  0  0  0  0
    2.0106    2.9917    0.3134 H   0  0  0  0  0
    3.3207    3.9480   -0.3888 H   0  0  0  0  0
    3.8421    2.0601   -1.9728 H   0  0  0  0  0
    2.4681    1.1697   -1.3309 H   0  0  0  0  0
    4.8410    3.0542    0.8386 H   0  0  0  0  0
    5.6889    1.6216    1.3033 H   0  0  0  0  0
    7.1475    2.8215   -0.1608 H   0  0  0  0  0
    5.9080    3.0712   -1.3900 H   0  0  0  0  0
    7.6652    1.0948   -1.7966 H   0  0  0  0  0
    3.8725   -0.5186   -1.1579 H   0  0  0  0  0
    3.9299   -1.1367    1.2694 H   0  0  0  0  0
    5.6519   -0.7579    1.3367 H   0  0  0  0  0
    8.2584   -3.1392   -3.9398 H   0  0  0  0  0
    7.5167   -5.0081   -2.5421 H   0  0  0  0  0
    6.0251   -4.6042   -0.6059 H   0  0  0  0  0
    7.7439    0.1353   -5.5060 H   0  0  0  0  0
    6.9463   -1.4385   -5.3883 H   0  0  0  0  0
    8.7282   -1.2845   -5.1384 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL349824

>  <PubChem CID>
14450355

>  <Formula>
C16H21NO2

>  <Molecular Weight>
259.349000

>  <IUPAC Name>
10-methoxy-4-propyl-2,3,4a,5-tetrahydrochromeno[3,4-b]pyridine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1CCC=C2C1COC3=C2C(=CC=C3)OC

>  <Isomeric SMILES>
CCCN1CCC=C2C1COC3=C2C(=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C16H21NO2/c1-3-9-17-10-5-6-12-13(17)11-19-15-8-4-7-14(18-2)16(12)15/h4,6-8,13H,3,5,9-11H2,1-2H3

>  <InChI Key>
DUCWFBXYQNVRNF-UHFFFAOYSA-N

