
 CHEMBL543389

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.9476    2.5753    2.7751 C   0  0  0  0  0
    3.4692    2.5633    2.7887 C   0  0  0  0  0
    4.0368    3.1487    1.4961 C   0  0  0  0  0
    5.4939    3.0387    1.4893 N   0  0  0  0  0
    6.0610    3.6100    0.2558 C   0  0  0  0  0
    7.6043    3.4379    0.1834 C   0  0  0  0  0
    8.1314    3.7938   -1.1931 C   0  0  0  0  0
    8.8736    4.9637   -1.4025 C   0  0  0  0  0
    9.2695    5.8141   -0.2229 C   0  0  0  0  0
    8.4207    5.5567    1.0322 C   0  0  0  0  0
    8.2732    4.1440    1.2416 O   0  0  0  0  0
    9.1027    6.1230    2.3125 C   0  0  0  0  0
    9.5066    7.6052    2.2254 C   0  0  0  0  0
    8.3097    8.5502    2.2832 C   0  0  0  0  0
    7.4788    8.3092    3.5377 C   0  0  0  0  0
    7.0480    6.8511    3.6602 C   0  0  0  0  0
    8.2405    5.8996    3.5744 C   0  0  0  0  0
    9.3237    5.2758   -2.6971 C   0  0  0  0  0
    9.0420    4.4438   -3.7903 C   0  0  0  0  0
    8.3125    3.2725   -3.5637 C   0  0  0  0  0
    7.8623    2.9508   -2.2820 C   0  0  0  0  0
    9.5180    4.7465   -5.1813 C   0  0  0  0  0
   10.0555    6.4255   -2.8389 O   0  0  0  0  0
    1.5561    2.1757    3.7161 H   0  0  0  0  0
    1.5588    1.9575    1.9582 H   0  0  0  0  0
    1.5624    3.5912    2.6491 H   0  0  0  0  0
    3.8148    1.5307    2.9213 H   0  0  0  0  0
    3.8266    3.1393    3.6498 H   0  0  0  0  0
    3.7309    4.1969    1.4031 H   0  0  0  0  0
    3.6230    2.5989    0.6412 H   0  0  0  0  0
    5.9035    3.5206    2.2916 H   0  0  0  0  0
    5.7970    4.6720    0.1946 H   0  0  0  0  0
    5.5992    3.1085   -0.6036 H   0  0  0  0  0
    7.8398    2.3796    0.3567 H   0  0  0  0  0
   10.3223    5.5910   -0.0084 H   0  0  0  0  0
    9.1890    6.8734   -0.4929 H   0  0  0  0  0
    7.4285    6.0039    0.9060 H   0  0  0  0  0
   10.0224    5.5401    2.4630 H   0  0  0  0  0
   10.0984    7.8077    1.3271 H   0  0  0  0  0
   10.1705    7.8342    3.0711 H   0  0  0  0  0
    8.6636    9.5880    2.2737 H   0  0  0  0  0
    7.6856    8.4190    1.3924 H   0  0  0  0  0
    8.0667    8.5890    4.4225 H   0  0  0  0  0
    6.5953    8.9582    3.5284 H   0  0  0  0  0
    6.5333    6.7032    4.6173 H   0  0  0  0  0
    6.3235    6.6139    2.8737 H   0  0  0  0  0
    8.8734    6.0540    4.4591 H   0  0  0  0  0
    7.8883    4.8633    3.6313 H   0  0  0  0  0
    8.0885    2.5918   -4.3810 H   0  0  0  0  0
    7.3016    2.0288   -2.1344 H   0  0  0  0  0
    9.1365    4.0192   -5.9071 H   0  0  0  0  0
   10.6124    4.7136   -5.2215 H   0  0  0  0  0
    9.1697    5.7350   -5.4992 H   0  0  0  0  0
   10.3305    6.5223   -3.7630 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 34  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 35  1  0  0  0
  9 36  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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 17 47  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
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 19 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL543389

>  <PubChem CID>
15711852

>  <Formula>
C20H31NO2

>  <Molecular Weight>
317.473000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H31NO2/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/t18-,19-/m0/s1

>  <InChI Key>
HNIPUZVIZRFWRR-OALUTQOASA-N

