
 CHEMBL235824

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.6511    0.2070    0.2836 C   0  0  0  0  0
    2.1013    0.0960    0.1682 N   0  0  0  0  0
    2.5963   -1.1481    0.7813 C   0  0  0  0  0
    4.1161   -1.3694    0.5383 C   0  0  0  0  0
    4.9112   -0.1136    0.8591 C   0  0  0  0  0
    4.2709    1.1382    0.8745 C   0  0  0  0  0
    2.7667    1.2672    0.7564 C   0  0  0  0  0
    5.0421    2.2915    1.0706 C   0  0  0  0  0
    6.4211    2.2112    1.2699 C   0  0  0  0  0
    7.0531    0.9716    1.2698 C   0  0  0  0  0
    6.2995   -0.1860    1.0651 C   0  0  0  0  0
    7.0534    3.4128    1.4066 O   0  0  0  0  0
    8.2213    3.4227    2.2304 C   0  0  0  0  0
    8.3392    4.8403    2.7832 C   0  0  0  0  0
    9.4669    4.9653    3.8073 C   0  0  0  0  0
    9.6300    6.3317    4.3303 N   0  0  0  0  0
    8.4456    6.8857    5.0043 C   0  0  0  0  0
    8.1283    6.2010    6.3322 C   0  0  0  0  0
    9.3336    6.2588    7.2575 C   0  0  0  0  0
   10.6098    5.7804    6.5807 C   0  0  0  0  0
   10.8003    6.4476    5.2163 C   0  0  0  0  0
    9.5132    7.5548    7.6469 F   0  0  0  0  0
    4.4117   -1.8816   -0.8710 C   0  0  0  0  0
    4.1149   -1.1106   -2.0075 C   0  0  0  0  0
    4.3843   -1.5807   -3.2953 C   0  0  0  0  0
    4.9618   -2.8332   -3.4716 C   0  0  0  0  0
    5.2946   -3.5951   -2.3498 C   0  0  0  0  0
    5.0178   -3.1303   -1.0606 C   0  0  0  0  0
    5.2669   -3.4019   -4.6783 O   0  0  0  0  0
    4.5628   -2.8788   -5.8015 C   0  0  0  0  0
    0.1604   -0.6415   -0.2068 H   0  0  0  0  0
    0.2940    1.1100   -0.2229 H   0  0  0  0  0
    0.3187    0.2406    1.3269 H   0  0  0  0  0
    2.0443   -2.0106    0.3842 H   0  0  0  0  0
    2.4063   -1.1217    1.8646 H   0  0  0  0  0
    4.4264   -2.1408    1.2586 H   0  0  0  0  0
    2.3749    1.4693    1.7632 H   0  0  0  0  0
    2.5427    2.1382    0.1256 H   0  0  0  0  0
    4.5676    3.2703    1.0727 H   0  0  0  0  0
    8.1258    0.8830    1.3905 H   0  0  0  0  0
    6.8053   -1.1517    1.0372 H   0  0  0  0  0
    9.0978    3.1697    1.6245 H   0  0  0  0  0
    8.1294    2.7149    3.0628 H   0  0  0  0  0
    7.3725    5.0982    3.2316 H   0  0  0  0  0
    8.4892    5.5448    1.9555 H   0  0  0  0  0
   10.4005    4.6697    3.3101 H   0  0  0  0  0
    9.3010    4.2426    4.6152 H   0  0  0  0  0
    7.5665    6.8651    4.3520 H   0  0  0  0  0
    8.6208    7.9554    5.1866 H   0  0  0  0  0
    7.2806    6.7111    6.8014 H   0  0  0  0  0
    7.8312    5.1605    6.1640 H   0  0  0  0  0
    9.1437    5.6787    8.1656 H   0  0  0  0  0
   11.4705    6.0205    7.2145 H   0  0  0  0  0
   10.5828    4.6914    6.4665 H   0  0  0  0  0
   11.0174    7.5141    5.3663 H   0  0  0  0  0
   11.6907    6.0378    4.7246 H   0  0  0  0  0
    3.6725   -0.1222   -1.9009 H   0  0  0  0  0
    4.1416   -0.9341   -4.1307 H   0  0  0  0  0
    5.7681   -4.5657   -2.4836 H   0  0  0  0  0
    5.2827   -3.7529   -0.2096 H   0  0  0  0  0
    4.7870   -3.5158   -6.6615 H   0  0  0  0  0
    4.8980   -1.8665   -6.0426 H   0  0  0  0  0
    3.4789   -2.9069   -5.6386 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
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
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 29 30  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL235824

>  <PubChem CID>
44434236

>  <Formula>
C25H33FN2O2

>  <Molecular Weight>
412.549000

>  <IUPAC Name>
(4S)-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>
CN1C[C@H](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/t25-/m0/s1

>  <InChI Key>
AHOJZWPBIHIALS-VWLOTQADSA-N

