
 CHEMBL2375995

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.7711    0.2421    0.0859 C   0  0  0  0  0
    2.1856    0.0983   -0.4562 C   0  0  0  0  0
    2.8894    1.4546   -0.5055 C   0  0  0  0  0
    2.3173    2.5086   -0.7694 O   0  0  0  0  0
    4.3575    1.4355   -0.2885 C   0  0  0  0  0
    5.0015    0.2176   -0.0360 C   0  0  0  0  0
    4.2063   -1.0559   -0.0621 C   0  0  0  0  0
    2.8687   -0.8298    0.3811 O   0  0  0  0  0
    6.3944    0.2178    0.1573 C   0  0  0  0  0
    7.1417    1.4075    0.0313 C   0  0  0  0  0
    6.4733    2.6096   -0.2149 C   0  0  0  0  0
    5.0847    2.6272   -0.3606 C   0  0  0  0  0
    8.5053    1.2885    0.1082 O   0  0  0  0  0
    9.2552    2.4846    0.2780 C   0  0  0  0  0
    6.9974   -0.9970    0.3931 O   0  0  0  0  0
    7.6983   -1.0505    1.6496 C   0  0  0  0  0
    6.8645   -1.7830    2.7060 C   0  0  0  0  0
    6.6043   -3.2560    2.3243 C   0  0  0  0  0
    5.8145   -3.9681    3.3620 N   0  0  0  0  0
    4.4244   -3.4943    3.3993 C   0  0  0  0  0
    5.8225   -5.4082    3.0779 C   0  0  0  0  0
    7.5432   -1.7476    3.9680 O   0  0  0  0  0
    0.2705   -0.7322    0.1133 H   0  0  0  0  0
    0.1712    0.9248   -0.5240 H   0  0  0  0  0
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    2.1401   -0.2985   -1.4780 H   0  0  0  0  0
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    4.6261   -1.7967    0.6187 H   0  0  0  0  0
    7.0052    3.5495   -0.3235 H   0  0  0  0  0
    4.5763    3.5690   -0.5598 H   0  0  0  0  0
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    8.8934    3.0652    1.1335 H   0  0  0  0  0
    9.2487    3.0827   -0.6388 H   0  0  0  0  0
    7.9767   -0.0660    2.0443 H   0  0  0  0  0
    8.6415   -1.5827    1.4785 H   0  0  0  0  0
    5.9180   -1.2466    2.8259 H   0  0  0  0  0
    7.5830   -3.7490    2.2504 H   0  0  0  0  0
    6.1247   -3.3376    1.3427 H   0  0  0  0  0
    4.3677   -2.4549    3.7350 H   0  0  0  0  0
    3.8400   -4.0738    4.1227 H   0  0  0  0  0
    3.9344   -3.5732    2.4225 H   0  0  0  0  0
    6.8450   -5.8001    3.1085 H   0  0  0  0  0
    5.3920   -5.6373    2.0961 H   0  0  0  0  0
    5.2555   -5.9550    3.8398 H   0  0  0  0  0
    7.1220   -2.4582    4.4945 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 11 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2375995

>  <PubChem CID>
71602737

>  <Formula>
C16H23NO5

>  <Molecular Weight>
309.362000

>  <IUPAC Name>
8-[3-(dimethylamino)-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C(=O)C2=C(CO1)C(=C(C=C2)OC)OCC(CN(C)C)O

>  <Isomeric SMILES>
CC1C(=O)C2=C(CO1)C(=C(C=C2)OC)OCC(CN(C)C)O

>  <InChI Std. ID>
InChI=1S/C16H23NO5/c1-10-15(19)12-5-6-14(20-4)16(13(12)9-21-10)22-8-11(18)7-17(2)3/h5-6,10-11,18H,7-9H2,1-4H3

>  <InChI Key>
DGYVCCTVFLEWBX-UHFFFAOYSA-N

