
 CHEMBL233054

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.0643   -0.9958    1.0325 C   0  0  0  0  0
    1.5054   -0.9258    0.8099 N   0  0  0  0  0
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    4.3240    1.2166    2.1676 C   0  0  0  0  0
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    6.4277    0.0655    1.9233 C   0  0  0  0  0
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    6.4705    2.2473    2.7590 O   0  0  0  0  0
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    6.9584    4.6101    2.9553 C   0  0  0  0  0
    8.3104    4.5443    2.2314 C   0  0  0  0  0
    9.2912    5.5542    2.6982 N   0  0  0  0  0
    8.8270    6.9304    2.4537 C   0  0  0  0  0
    9.8466    7.9675    2.9214 C   0  0  0  0  0
   11.1947    7.7340    2.2693 C   0  0  0  0  0
   11.6575    6.3028    2.4651 C   0  0  0  0  0
   10.5800    5.3180    2.0168 C   0  0  0  0  0
   11.0800    7.9786    0.9323 F   0  0  0  0  0
    3.8796   -2.3328   -0.8412 C   0  0  0  0  0
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    4.7705   -1.4656   -5.7133 C   0  0  0  0  0
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    2.0327   -2.5135    2.0973 H   0  0  0  0  0
    4.0712   -3.1378    1.1365 H   0  0  0  0  0
    1.7837   -0.0029    2.7005 H   0  0  0  0  0
    1.7833    1.0862    1.2975 H   0  0  0  0  0
    3.7458    2.0760    2.4908 H   0  0  0  0  0
    7.5089    0.0459    2.0293 H   0  0  0  0  0
    6.3374   -1.9233    1.1176 H   0  0  0  0  0
    5.0224    3.7227    2.9730 H   0  0  0  0  0
    5.8251    3.6586    1.3752 H   0  0  0  0  0
    7.1221    4.4774    4.0314 H   0  0  0  0  0
    6.4857    5.5852    2.8029 H   0  0  0  0  0
    8.1517    4.6413    1.1496 H   0  0  0  0  0
    8.7355    3.5470    2.4040 H   0  0  0  0  0
    7.9076    7.1276    3.0144 H   0  0  0  0  0
    8.6022    7.0824    1.3904 H   0  0  0  0  0
    9.4796    8.9680    2.6659 H   0  0  0  0  0
    9.9488    7.9210    4.0128 H   0  0  0  0  0
   11.9374    8.4360    2.6606 H   0  0  0  0  0
   12.5679    6.1270    1.8810 H   0  0  0  0  0
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   10.4586    5.3810    0.9271 H   0  0  0  0  0
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    3.3883   -0.5573   -3.7060 H   0  0  0  0  0
    2.9748   -0.4222   -1.3219 H   0  0  0  0  0
    5.2015   -1.7256   -6.6851 H   0  0  0  0  0
    5.4237   -0.7175   -5.2491 H   0  0  0  0  0
    3.7706   -1.0578   -5.8918 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 36  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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 30 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL233054

>  <PubChem CID>
11582342

>  <Formula>
C25H33FN2O2

>  <Molecular Weight>
412.549000

>  <IUPAC Name>
7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(C2=C(C1)C=C(C=C2)OCCCN3CCC(CC3)F)C4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CN1CC(C2=C(C1)C=C(C=C2)OCCCN3CCC(CC3)F)C4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C25H33FN2O2/c1-27-17-20-16-23(30-15-3-12-28-13-10-21(26)11-14-28)8-9-24(20)25(18-27)19-4-6-22(29-2)7-5-19/h4-9,16,21,25H,3,10-15,17-18H2,1-2H3

>  <InChI Key>
AHOJZWPBIHIALS-UHFFFAOYSA-N

