
 CHEMBL314459

 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.8904   -0.8175   -1.1657 C   0  0  0  0  0
   -2.6156   -2.2354   -0.6732 C   0  0  0  0  0
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   -2.2063    0.2343   -0.2971 C   0  0  0  0  0
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   -0.4906   -3.0347    2.4226 C   0  0  0  0  0
   -0.4890   -3.1006    3.9272 C   0  0  0  0  0
   -0.3539   -1.9258    4.6882 C   0  0  0  0  0
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   -0.5150   -4.3311    4.5862 C   0  0  0  0  0
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    0.0048   -0.6702    2.6175 O   0  0  0  0  0
   -1.6667    0.2366    4.1739 C   0  0  0  0  0
   -1.9939    0.6623    5.5427 N   0  0  0  0  0
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    0.4702    0.0227    4.4565 H   0  0  0  0  0
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   -2.2504   -0.1627    6.0864 H   0  0  0  0  0
   -2.8350    1.2387    5.5126 H   0  0  0  0  0
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  1 22  1  0  0  0
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  7 18  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL314459

>  <PubChem CID>
44320050

>  <Formula>
C16H23NO3

>  <Molecular Weight>
277.364000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)C2CC3=C(C=CC(=C3O)O)C(O2)CN

>  <Isomeric SMILES>
C1CCC(CC1)C2CC3=C(C=CC(=C3O)O)[C@@H](O2)CN

>  <InChI Std. ID>
InChI=1S/C16H23NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h6-7,10,14-15,18-19H,1-5,8-9,17H2/t14?,15-/m0/s1

>  <InChI Key>
BOKASTZDGGZFET-LOACHALJSA-N

