
 CHEMBL397299

 63 66  0  0  0  0  0  0  0  0999 V2000
   -0.3332    0.3422    0.6276 C   0  0  0  0  0
    1.0857    0.0259    0.4963 N   0  0  0  0  0
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    4.2970    1.4168    1.9314 C   0  0  0  0  0
    5.6413    1.0682    2.0861 C   0  0  0  0  0
    6.0405   -0.2419    1.8405 C   0  0  0  0  0
    5.1227   -1.1716    1.3475 C   0  0  0  0  0
    6.4642    2.0912    2.4701 O   0  0  0  0  0
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    8.1638    1.9353    0.6556 C   0  0  0  0  0
    7.5040    3.0862   -0.1135 C   0  0  0  0  0
    7.7043    3.0035   -1.5732 N   0  0  0  0  0
    7.0484    1.8442   -2.2068 C   0  0  0  0  0
    5.5228    1.9108   -2.1938 C   0  0  0  0  0
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    5.7419    4.4274   -2.2626 C   0  0  0  0  0
    7.2604    4.2366   -2.2500 C   0  0  0  0  0
    5.2914    3.1461   -4.1689 F   0  0  0  0  0
    3.0933   -2.0722   -0.9582 C   0  0  0  0  0
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    3.6138   -0.2738   -5.3698 C   0  0  0  0  0
   -0.9269   -0.2615   -0.0687 H   0  0  0  0  0
   -0.5199    1.3912    0.3718 H   0  0  0  0  0
   -0.7064    0.1616    1.6424 H   0  0  0  0  0
    0.6769   -2.0297    0.1836 H   0  0  0  0  0
    1.0965   -1.5992    1.8408 H   0  0  0  0  0
    2.9515   -2.7575    1.0650 H   0  0  0  0  0
    1.4999    0.8924    2.3869 H   0  0  0  0  0
    1.8422    1.9146    0.9756 H   0  0  0  0  0
    3.9859    2.4321    2.1679 H   0  0  0  0  0
    7.0627   -0.5656    1.9982 H   0  0  0  0  0
    5.4614   -2.1796    1.1189 H   0  0  0  0  0
    8.3080    1.1385    2.6892 H   0  0  0  0  0
    8.3301    2.8841    2.5772 H   0  0  0  0  0
    7.8239    0.9754    0.2645 H   0  0  0  0  0
    9.2493    1.9620    0.5094 H   0  0  0  0  0
    7.9634    4.0164    0.2494 H   0  0  0  0  0
    6.4399    3.1528    0.1342 H   0  0  0  0  0
    7.3817    0.9024   -1.7599 H   0  0  0  0  0
    7.3911    1.7856   -3.2486 H   0  0  0  0  0
    5.1310    1.0591   -2.7562 H   0  0  0  0  0
    5.1424    1.8269   -1.1697 H   0  0  0  0  0
    3.9523    3.2999   -2.7144 H   0  0  0  0  0
    5.5014    5.3027   -2.8768 H   0  0  0  0  0
    5.3778    4.6322   -1.2494 H   0  0  0  0  0
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    2.5664   -0.0863   -1.6430 H   0  0  0  0  0
    3.8218   -2.8041   -4.7221 H   0  0  0  0  0
    4.1621   -4.5567   -3.0405 H   0  0  0  0  0
    3.7137   -4.1269   -0.6571 H   0  0  0  0  0
    3.4440    0.6923   -5.8537 H   0  0  0  0  0
    3.1992   -1.0481   -6.0213 H   0  0  0  0  0
    4.6935   -0.3995   -5.2431 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
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  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>
CHEMBL397299

>  <PubChem CID>
11517190

>  <Formula>
C25H33FN2O2

>  <Molecular Weight>
412.549000

>  <IUPAC Name>
7-[3-(4-fluoropiperidin-1-yl)propoxy]-4-(3-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(=CC=C4)OC

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

>  <InChI Std. ID>
InChI=1S/C25H33FN2O2/c1-27-17-20-16-23(30-14-4-11-28-12-9-21(26)10-13-28)7-8-24(20)25(18-27)19-5-3-6-22(15-19)29-2/h3,5-8,15-16,21,25H,4,9-14,17-18H2,1-2H3

>  <InChI Key>
AJXWEERKJZAIJJ-UHFFFAOYSA-N

