
 CHEMBL298314

 59 65  0  0  0  0  0  0  0  0999 V2000
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    0.1273    1.7255   -0.3311 N   0  0  0  0  0
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    5.4715    2.1976   -2.0211 O   0  0  0  0  0
    4.4550    0.9613   -0.1600 C   0  0  0  0  0
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    6.4450   -2.5399    2.2615 C   0  0  0  0  0
    6.0318   -3.2660    1.1301 C   0  0  0  0  0
    5.4705   -2.6160    0.0318 C   0  0  0  0  0
    6.6752   -0.3412    3.3474 O   0  0  0  0  0
    7.4782   -0.9368    4.3597 C   0  0  0  0  0
    2.9577    0.8687    0.3624 C   0  0  0  0  0
    2.3185    2.2337    0.7216 C   0  0  0  0  0
    0.7567    2.2919    0.8872 C   0  0  0  0  0
    0.2870    3.7708    1.2749 C   0  0  0  0  0
    1.0474    4.8916    0.6005 C   0  0  0  0  0
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    0.7844    6.2560    0.7010 C   0  0  0  0  0
    3.6307    7.7129   -1.1528 O   0  0  0  0  0
    4.1571    4.7955   -1.2301 O   0  0  0  0  0
    2.9463    2.6658    1.9360 O   0  0  0  0  0
   -1.5077    0.8884    0.7154 H   0  0  0  0  0
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   -1.8871    2.4132   -0.1150 H   0  0  0  0  0
   -0.1241    3.4632   -1.5304 H   0  0  0  0  0
    0.0354    1.9608   -2.4223 H   0  0  0  0  0
    2.3602    1.8151   -2.1264 H   0  0  0  0  0
    2.0494    3.4820   -2.5422 H   0  0  0  0  0
    4.5778    3.7029    0.4252 H   0  0  0  0  0
    3.9083   -0.7540   -1.4635 H   0  0  0  0  0
    5.5708   -0.1816   -1.7162 H   0  0  0  0  0
    5.0690    1.4086    1.9277 H   0  0  0  0  0
    6.4109    1.4440    0.7588 H   0  0  0  0  0
    6.8772   -3.0966    3.0864 H   0  0  0  0  0
    6.1606   -4.3452    1.1087 H   0  0  0  0  0
    5.1701   -3.1751   -0.8489 H   0  0  0  0  0
    7.7842   -0.1469    5.0513 H   0  0  0  0  0
    8.3867   -1.3804    3.9379 H   0  0  0  0  0
    6.9057   -1.6756    4.9293 H   0  0  0  0  0
    2.3535    0.3700   -0.4033 H   0  0  0  0  0
    2.9179    0.2112    1.2409 H   0  0  0  0  0
    0.4902    1.6467    1.7356 H   0  0  0  0  0
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    4.3559    7.2091   -1.5691 H   0  0  0  0  0
    2.6706    2.0640    2.6518 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 22  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
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  4 39  1  0  0  0
  5 21  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6 31  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
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 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL298314

>  <PubChem CID>
44293268

>  <Formula>
C26H27NO5

>  <Molecular Weight>
433.504000

>  <IUPAC Name>
(4aS)-4a,9-dihydroxy-4'-methoxy-3-methylspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-1,3-dihydroindene]-7-one

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCC23C4C(=O)C5(CC6=C(C5)C(=CC=C6)OC)CC2(C1CC7=C3C(=C(C=C7)O)O4)O

>  <Isomeric SMILES>
CN1CCC23C4C(=O)C5(CC6=C(C5)C(=CC=C6)OC)C[C@]2(C1CC7=C3C(=C(C=C7)O)O4)O

>  <InChI Std. ID>
InChI=1S/C26H27NO5/c1-27-9-8-25-20-14-6-7-17(28)21(20)32-23(25)22(29)24(13-26(25,30)19(27)10-14)11-15-4-3-5-18(31-2)16(15)12-24/h3-7,19,23,28,30H,8-13H2,1-2H3/t19?,23?,24?,25?,26-/m1/s1

>  <InChI Key>
BIEACPWHNAUZTR-YASAKQTDSA-N

