
 CHEMBL2418741

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    0.5598    1.8613    0.9288 C   0  0  0  0  0
   -0.0034    3.0549    0.0402 C   0  0  0  0  0
    0.9479    4.2278   -0.1262 C   0  0  0  0  0
    2.2457    4.1032    0.3482 C   0  0  0  0  0
    2.9809    5.2052    0.7378 C   0  0  0  0  0
    2.5671    6.4907    0.4259 C   0  0  0  0  0
    1.3492    6.6236   -0.2584 C   0  0  0  0  0
    0.5251    5.5029   -0.5019 C   0  0  0  0  0
    3.3733    7.5119    0.8372 O   0  0  0  0  0
    2.8685    8.8303    0.6848 C   0  0  0  0  0
    3.9883    4.8789    1.6232 O   0  0  0  0  0
    4.1028    3.4290    1.5468 C   0  0  0  0  0
    4.4833    2.7805    2.8976 C   0  0  0  0  0
    3.3146    2.2088    3.7379 C   0  0  0  0  0
    2.2790    1.4359    2.8983 C   0  0  0  0  0
    2.6367    3.2514    4.4405 O   0  0  0  0  0
    5.4278    1.7171    2.6623 O   0  0  0  0  0
   -0.7653   -0.3762    0.2856 H   0  0  0  0  0
    0.3548   -0.9699   -0.9278 H   0  0  0  0  0
   -0.5631    0.5129   -1.2383 H   0  0  0  0  0
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    1.9210    8.9579    1.2197 H   0  0  0  0  0
    2.7629    9.0914   -0.3732 H   0  0  0  0  0
    4.9548    3.2784    0.8663 H   0  0  0  0  0
    5.0167    3.5269    3.4978 H   0  0  0  0  0
    3.7131    1.5226    4.4947 H   0  0  0  0  0
    2.7341    0.5457    2.4521 H   0  0  0  0  0
    1.4615    1.0981    3.5468 H   0  0  0  0  0
    3.3007    3.7546    4.9444 H   0  0  0  0  0
    4.9668    0.9779    2.2305 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2418741

>  <PubChem CID>
71819403

>  <Formula>
C18H23NO4

>  <Molecular Weight>
317.385000

>  <IUPAC Name>
(4R,4aR,6R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,7-diol

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C(C4)O)O

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H]([C@@H](C4)O)O

>  <InChI Std. ID>
InChI=1S/C18H23NO4/c1-19-6-5-18-10-8-12(20)15(21)17(18)23-16-13(22-2)4-3-9(14(16)18)7-11(10)19/h3-4,10-12,15,17,20-21H,5-8H2,1-2H3/t10-,11+,12+,15-,17-,18-/m0/s1

>  <InChI Key>
BJQNUZBUEACKKM-UVYLXKOISA-N

