
 CHEMBL544099

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.8288    0.1120   -0.1289 C   0  0  0  0  0
    2.3299    0.1396   -0.0758 C   0  0  0  0  0
    3.0658    1.3307   -0.0990 C   0  0  0  0  0
    4.4719    1.3287   -0.0326 C   0  0  0  0  0
    5.1505    0.0980    0.0135 C   0  0  0  0  0
    4.4138   -1.0966   -0.0018 C   0  0  0  0  0
    3.0208   -1.0766   -0.0385 C   0  0  0  0  0
    6.6651    0.0350    0.0895 C   0  0  0  0  0
    7.2932    1.2851   -0.2487 O   0  0  0  0  0
    6.7252    2.4295    0.4014 C   0  0  0  0  0
    5.2738    2.6055   -0.0714 C   0  0  0  0  0
    7.6135    3.6497    0.0236 C   0  0  0  0  0
    7.0857    5.0023    0.5328 C   0  0  0  0  0
    7.2349    5.1646    2.0427 C   0  0  0  0  0
    8.6833    4.9689    2.4806 C   0  0  0  0  0
    9.2489    3.6376    1.9954 C   0  0  0  0  0
    9.0752    3.4658    0.4867 C   0  0  0  0  0
    7.1524   -0.4885    1.4710 C   0  0  0  0  0
    8.6096   -0.6945    1.4931 N   0  0  0  0  0
    9.0633   -1.1038    2.8124 C   0  0  0  0  0
    2.3627    2.5023   -0.1927 O   0  0  0  0  0
    0.3843    1.1086   -0.0564 H   0  0  0  0  0
    0.4364   -0.4787    0.7064 H   0  0  0  0  0
    0.4965   -0.3377   -1.0701 H   0  0  0  0  0
    4.9246   -2.0585    0.0147 H   0  0  0  0  0
    2.4743   -2.0165   -0.0451 H   0  0  0  0  0
    7.0017   -0.6688   -0.6830 H   0  0  0  0  0
    6.7453    2.2767    1.4857 H   0  0  0  0  0
    5.2627    2.9632   -1.1087 H   0  0  0  0  0
    4.7870    3.3553    0.5623 H   0  0  0  0  0
    7.6418    3.6953   -1.0745 H   0  0  0  0  0
    6.0426    5.1601    0.2418 H   0  0  0  0  0
    7.6528    5.8046    0.0392 H   0  0  0  0  0
    6.8979    6.1651    2.3377 H   0  0  0  0  0
    6.5900    4.4470    2.5630 H   0  0  0  0  0
    9.2950    5.7884    2.0824 H   0  0  0  0  0
    8.7511    5.0249    3.5727 H   0  0  0  0  0
   10.3141    3.5819    2.2478 H   0  0  0  0  0
    8.7577    2.8137    2.5254 H   0  0  0  0  0
    9.6985    4.2129   -0.0225 H   0  0  0  0  0
    9.4646    2.4883    0.1813 H   0  0  0  0  0
    6.6588   -1.4406    1.7006 H   0  0  0  0  0
    6.8718    0.2220    2.2574 H   0  0  0  0  0
    9.0630    0.1772    1.2127 H   0  0  0  0  0
    8.6030   -2.0520    3.1104 H   0  0  0  0  0
    8.8408   -0.3454    3.5702 H   0  0  0  0  0
   10.1469   -1.2573    2.7962 H   0  0  0  0  0
    2.9428    3.1928   -0.5454 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
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 12 13  1  0  0  0
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 13 33  1  0  0  0
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 21 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL544099

>  <PubChem CID>
15711855

>  <Formula>
C18H27NO2

>  <Molecular Weight>
289.419000

>  <IUPAC Name>
(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C2=C(C=C1)C(OC(C2)C3CCCCC3)CNC)O

>  <Isomeric SMILES>
CC1=C(C2=C(C=C1)[C@@H](O[C@@H](C2)C3CCCCC3)CNC)O

>  <InChI Std. ID>
InChI=1S/C18H27NO2/c1-12-8-9-14-15(18(12)20)10-16(21-17(14)11-19-2)13-6-4-3-5-7-13/h8-9,13,16-17,19-20H,3-7,10-11H2,1-2H3/t16-,17-/m0/s1

>  <InChI Key>
TWJRNAUVADBAOE-IRXDYDNUSA-N

