
 CHEMBL543389

 56 57  0  0  0  0  0  0  0  0999 V2000
    5.1259    3.3022    4.1839 C   0  0  0  0  0
    6.4205    3.7152    3.4882 C   0  0  0  0  0
    6.1868    3.9812    1.9985 C   0  0  0  0  0
    7.4454    4.3730    1.3519 N   0  0  0  0  0
    7.2591    4.5297   -0.0961 C   0  0  0  0  0
    8.6059    4.8369   -0.7860 C   0  0  0  0  0
    8.4990    4.8287   -2.3060 C   0  0  0  0  0
    8.8035    5.9829   -3.0505 C   0  0  0  0  0
    9.1659    7.2538   -2.3393 C   0  0  0  0  0
    8.7282    7.2033   -0.8644 C   0  0  0  0  0
    9.2160    6.0163   -0.2643 O   0  0  0  0  0
    9.2695    8.4285   -0.0612 C   0  0  0  0  0
    8.8872    9.8106   -0.6550 C   0  0  0  0  0
    7.3797   10.0823   -0.5369 C   0  0  0  0  0
    6.9538   10.0320    0.9374 C   0  0  0  0  0
    7.3079    8.6754    1.5653 C   0  0  0  0  0
    8.8161    8.3973    1.4215 C   0  0  0  0  0
    8.7726    5.9453   -4.4599 C   0  0  0  0  0
    8.4122    4.7507   -5.1236 C   0  0  0  0  0
    8.0966    3.6117   -4.3697 C   0  0  0  0  0
    8.1445    3.6481   -2.9766 C   0  0  0  0  0
    8.3579    4.6799   -6.6268 C   0  0  0  0  0
    9.0819    7.0686   -5.1522 O   0  0  0  0  0
   -0.8243    3.3810   -2.9110 Cl  0  0  0  0  0
    4.3679    4.1098    4.0985 H   0  0  0  0  0
    4.7209    2.3728    3.7292 H   0  0  0  0  0
    5.3244    3.1134    5.2599 H   0  0  0  0  0
    7.1690    2.9013    3.6047 H   0  0  0  0  0
    6.8134    4.6338    3.9750 H   0  0  0  0  0
    5.4303    4.7891    1.8764 H   0  0  0  0  0
    5.7978    3.0480    1.5325 H   0  0  0  0  0
    7.7642    5.2825    1.7594 H   0  0  0  0  0
    6.5156    5.3282   -0.3074 H   0  0  0  0  0
    6.8595    3.5781   -0.5083 H   0  0  0  0  0
    9.3027    4.0068   -0.5371 H   0  0  0  0  0
   10.2596    7.4176   -2.4502 H   0  0  0  0  0
    8.6179    8.0925   -2.8170 H   0  0  0  0  0
    7.6198    7.2096   -0.8398 H   0  0  0  0  0
   10.3796    8.3503   -0.0824 H   0  0  0  0  0
    9.2172    9.9051   -1.7089 H   0  0  0  0  0
    9.4282   10.6029   -0.0910 H   0  0  0  0  0
    7.1515   11.0883   -0.9506 H   0  0  0  0  0
    6.8064    9.3365   -1.1265 H   0  0  0  0  0
    7.4813   10.8391    1.4929 H   0  0  0  0  0
    5.8611   10.2151    1.0208 H   0  0  0  0  0
    7.0333    8.6871    2.6420 H   0  0  0  0  0
    6.7165    7.8718    1.0807 H   0  0  0  0  0
    9.3665    9.1886    1.9775 H   0  0  0  0  0
    9.0753    7.4260    1.8925 H   0  0  0  0  0
    7.8222    2.6860   -4.8617 H   0  0  0  0  0
    7.9186    2.7480   -2.4195 H   0  0  0  0  0
    8.0585    3.6704   -6.9814 H   0  0  0  0  0
    9.3586    4.9087   -7.0502 H   0  0  0  0  0
    7.6165    5.4112   -7.0107 H   0  0  0  0  0
    9.0750    7.1172   -6.1168 H   0  0  0  0  0
    0.4365    3.7282   -2.4842 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7 21  1  0  0  0
  7  8  2  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
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 10 12  1  0  0  0
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 12 17  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
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 24 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543389

>  <PubChem CID>
45261392

>  <Formula>
C20H32ClNO2

>  <Molecular Weight>
353.931000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCNCC1C2=C(CC(O1)C3CCCCC3)C(=C(C=C2)C)O.Cl

>  <Isomeric SMILES>
CCCNC[C@H]1C2=C(C[C@H](O1)C3CCCCC3)C(=C(C=C2)C)O.Cl

>  <InChI Std. ID>
InChI=1S/C20H31NO2.ClH/c1-3-11-21-13-19-16-10-9-14(2)20(22)17(16)12-18(23-19)15-7-5-4-6-8-15;/h9-10,15,18-19,21-22H,3-8,11-13H2,1-2H3;1H/t18-,19-;/m0./s1

>  <InChI Key>
MPIJKUZSDZWJDR-HLRBRJAUSA-N

