
 Inolin

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    3.7348    0.0679    3.8447 O   0  0  0  0  0
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    2.5784   -0.0869    1.5383 O   0  0  0  0  0
    1.9953   -0.2542    0.2538 C   0  0  0  0  0
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    6.2302    3.5055   -1.0329 C   0  0  0  0  0
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    5.5334    4.3244   -3.3301 C   0  0  0  0  0
    4.8711    5.4999   -2.5998 C   0  0  0  0  0
    5.5345    5.8587   -1.3425 N   0  0  0  0  0
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    8.3418   -0.3550   -1.9734 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Inolin

>  <PubChem CID>
5581

>  <Formula>
C19H23NO5

>  <Molecular Weight>
345.395000

>  <IUPAC Name>
1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O

>  <InChI Std. ID>
InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3

>  <InChI Key>
RGVPOXRFEPSFGH-UHFFFAOYSA-N

