
 A-77636

 51 55  0  0  0  0  0  0  0  0999 V2000
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    0.9398   -0.5576    1.5035 C   0  0  0  0  0
    0.0654   -0.9951   -0.8131 C   0  0  0  0  0
    0.5424   -2.9724    0.7160 C   0  0  0  0  0
    0.6487   -3.5526    2.1360 C   0  0  0  0  0
    0.7987   -5.0516    2.1527 C   0  0  0  0  0
    0.4896   -5.8103    1.0106 C   0  0  0  0  0
    0.5009   -7.2171    1.0919 C   0  0  0  0  0
    0.8350   -7.8693    2.2809 C   0  0  0  0  0
    1.1543   -7.1098    3.3964 C   0  0  0  0  0
    1.1314   -5.7173    3.3342 C   0  0  0  0  0
    1.4231   -5.0017    4.4644 O   0  0  0  0  0
    1.4797   -7.6865    4.5936 O   0  0  0  0  0
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    1.2907   -5.1266   -1.3411 C   0  0  0  0  0
    1.6667   -6.4454   -1.8725 N   0  0  0  0  0
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    1.1173    1.5434    2.0079 H   0  0  0  0  0
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    1.5397    1.3037   -0.4401 H   0  0  0  0  0
   -0.3712    0.7929   -1.9600 H   0  0  0  0  0
   -2.2034    1.6024   -0.4730 H   0  0  0  0  0
   -2.5151   -0.0488   -1.0021 H   0  0  0  0  0
   -2.9309    0.1880    1.4462 H   0  0  0  0  0
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    1.4087   -8.6513    4.4915 H   0  0  0  0  0
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    0.9932   -4.4917   -2.1844 H   0  0  0  0  0
    2.1214   -6.9768   -1.1289 H   0  0  0  0  0
    2.3812   -6.3165   -2.5893 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
A-77636

>  <PubChem CID>
6603703

>  <Formula>
C20H27NO3

>  <Molecular Weight>
329.440000

>  <IUPAC Name>
(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)C4CC5=C(C=CC(=C5O)O)C(O4)CN

>  <Isomeric SMILES>
C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C34CC5CC(C3)CC(C5)C4

>  <InChI Std. ID>
InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1

>  <InChI Key>
QLJOSZATCBCBDR-DFKUFRTHSA-N

