
 CHEMBL2375998

 48 49  0  0  0  0  0  0  0  0999 V2000
    6.2564   -1.0284    3.9118 C   0  0  0  0  0
    4.9625   -0.4127    3.4005 C   0  0  0  0  0
    4.7113   -0.6662    1.9109 C   0  0  0  0  0
    5.7057    0.0073    1.0794 N   0  0  0  0  0
    5.4083   -0.1740   -0.3524 C   0  0  0  0  0
    6.4872    0.5077   -1.2161 C   0  0  0  0  0
    6.3582    0.1426   -2.7037 C   0  0  0  0  0
    6.4332   -1.2749   -2.8424 O   0  0  0  0  0
    6.7763   -1.8413   -4.0357 C   0  0  0  0  0
    6.8644   -3.2456   -4.1008 C   0  0  0  0  0
    7.2449   -3.8658   -5.3038 C   0  0  0  0  0
    7.5633   -3.1202   -6.4415 C   0  0  0  0  0
    8.0350   -3.8047   -7.6939 C   0  0  0  0  0
    7.8652   -2.9713   -8.8388 O   0  0  0  0  0
    8.5282   -1.7190   -8.6872 C   0  0  0  0  0
    7.9364   -0.9234   -7.5233 C   0  0  0  0  0
    7.8981    0.3025   -7.4760 O   0  0  0  0  0
    7.4955   -1.7305   -6.3610 C   0  0  0  0  0
    7.0742   -1.0945   -5.1833 C   0  0  0  0  0
    8.3935   -0.9566   -9.9964 C   0  0  0  0  0
    6.6367   -4.1714   -3.1153 O   0  0  0  0  0
    6.2938   -3.7300   -1.8113 C   0  0  0  0  0
    6.3901    1.9312   -1.0551 O   0  0  0  0  0
    6.3911   -0.7909    4.9714 H   0  0  0  0  0
    7.1291   -0.6495    3.3697 H   0  0  0  0  0
    6.2358   -2.1195    3.8115 H   0  0  0  0  0
    4.9686    0.6659    3.5998 H   0  0  0  0  0
    4.1262   -0.8339    3.9725 H   0  0  0  0  0
    3.7067   -0.3045    1.6630 H   0  0  0  0  0
    4.7342   -1.7457    1.7218 H   0  0  0  0  0
    5.7129    1.0118    1.2723 H   0  0  0  0  0
    4.4289    0.2664   -0.5787 H   0  0  0  0  0
    5.3681   -1.2437   -0.5690 H   0  0  0  0  0
    7.4754    0.1910   -0.8593 H   0  0  0  0  0
    7.1738    0.6538   -3.2295 H   0  0  0  0  0
    5.4066    0.5041   -3.1104 H   0  0  0  0  0
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    9.0881   -4.0903   -7.5996 H   0  0  0  0  0
    7.4459   -4.7112   -7.8692 H   0  0  0  0  0
    9.5924   -1.8876   -8.4818 H   0  0  0  0  0
    7.0138   -0.0112   -5.1917 H   0  0  0  0  0
    7.3406   -0.7796  -10.2400 H   0  0  0  0  0
    8.8206   -1.5358  -10.8211 H   0  0  0  0  0
    8.9027    0.0119   -9.9507 H   0  0  0  0  0
    7.0816   -3.1052   -1.3792 H   0  0  0  0  0
    6.2043   -4.6165   -1.1752 H   0  0  0  0  0
    5.3198   -3.2337   -1.8109 H   0  0  0  0  0
    7.2013    2.3177   -1.4295 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 23  1  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 19  1  0  0  0
  9 10  2  0  0  0
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 10 21  1  0  0  0
 11 12  2  0  0  0
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 12 18  1  0  0  0
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 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2375998

>  <PubChem CID>
71602787

>  <Formula>
C17H25NO5

>  <Molecular Weight>
323.389000

>  <IUPAC Name>
6-[2-hydroxy-3-(propylamino)propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCNCC(COC1=C(C=C2COC(C(=O)C2=C1)C)OC)O

>  <Isomeric SMILES>
CCCNCC(COC1=C(C=C2COC(C(=O)C2=C1)C)OC)O

>  <InChI Std. ID>
InChI=1S/C17H25NO5/c1-4-5-18-8-13(19)10-23-16-7-14-12(6-15(16)21-3)9-22-11(2)17(14)20/h6-7,11,13,18-19H,4-5,8-10H2,1-3H3

>  <InChI Key>
GKHHKFJDVKAZHS-UHFFFAOYSA-N

