
 CHEMBL217400

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.2263    0.6612   -0.5621 C   0  0  0  0  0
    0.4959    1.8929    0.0928 O   0  0  0  0  0
    1.7868    2.3451    0.0595 C   0  0  0  0  0
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    3.2278    4.2016    0.6569 C   0  0  0  0  0
    4.3189    3.5359    0.1037 C   0  0  0  0  0
    4.1635    2.2630   -0.4666 C   0  0  0  0  0
    2.8875    1.6693   -0.4756 C   0  0  0  0  0
    5.3614    1.5445   -1.0558 C   0  0  0  0  0
    5.9711    0.5340   -0.1675 N   0  0  0  0  0
    6.5127    1.1359    1.0621 C   0  0  0  0  0
    7.0889    0.0716    1.9936 C   0  0  0  0  0
    8.1621   -0.7796    1.3133 C   0  0  0  0  0
    7.6664   -1.2830   -0.0434 C   0  0  0  0  0
    7.0360   -0.1783   -0.8922 C   0  0  0  0  0
    9.4418   -0.0786    1.2070 N   0  0  0  0  0
   10.2651    0.0756    2.3006 C   0  0  0  0  0
    9.9793   -0.3213    3.4248 O   0  0  0  0  0
   11.5675    0.7580    2.0062 C   0  0  0  0  0
   12.4326    0.8746    3.0226 C   0  0  0  0  0
   13.7408    1.4962    2.7868 C   0  0  0  0  0
   14.5590    1.6251    3.6894 O   0  0  0  0  0
   14.0131    1.9444    1.4153 C   0  0  0  0  0
   13.0240    1.7781    0.4436 C   0  0  0  0  0
   11.8047    1.2016    0.7120 O   0  0  0  0  0
   13.2578    2.2009   -0.8638 C   0  0  0  0  0
   14.4848    2.7785   -1.1831 C   0  0  0  0  0
   15.4798    2.9412   -0.2239 C   0  0  0  0  0
   15.2461    2.5231    1.0862 C   0  0  0  0  0
   14.7109    3.1829   -2.4394 F   0  0  0  0  0
   -0.8502    0.4757   -0.4914 H   0  0  0  0  0
    0.7408   -0.1680   -0.0665 H   0  0  0  0  0
    0.4847    0.7113   -1.6251 H   0  0  0  0  0
    1.1165    4.1309    1.0581 H   0  0  0  0  0
    3.3566    5.1809    1.1092 H   0  0  0  0  0
    5.2979    4.0082    0.1322 H   0  0  0  0  0
    2.7846    0.6781   -0.9057 H   0  0  0  0  0
    6.1090    2.2830   -1.3762 H   0  0  0  0  0
    5.0163    1.0542   -1.9768 H   0  0  0  0  0
    5.7210    1.6441    1.6225 H   0  0  0  0  0
    7.2797    1.8852    0.8265 H   0  0  0  0  0
    7.4807    0.5553    2.8956 H   0  0  0  0  0
    6.2730   -0.5861    2.3221 H   0  0  0  0  0
    8.3529   -1.6542    1.9488 H   0  0  0  0  0
    8.4861   -1.7522   -0.6010 H   0  0  0  0  0
    6.9130   -2.0638    0.1264 H   0  0  0  0  0
    7.8149    0.5202   -1.2251 H   0  0  0  0  0
    6.6192   -0.6469   -1.7926 H   0  0  0  0  0
    9.7362    0.3067    0.3184 H   0  0  0  0  0
   12.2320    0.5195    4.0273 H   0  0  0  0  0
   12.5044    2.0869   -1.6352 H   0  0  0  0  0
   16.4291    3.3911   -0.5009 H   0  0  0  0  0
   16.0169    2.6455    1.8447 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  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 46  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 29  1  0  0  0
 23 24  2  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 26 27  2  0  0  0
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 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL217400

>  <PubChem CID>
11974231

>  <Formula>
C23H23FN2O4

>  <Molecular Weight>
410.445000

>  <IUPAC Name>
7-fluoro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-oxochromene-2-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)CN2CCC(CC2)NC(=O)C3=CC(=O)C4=C(O3)C=C(C=C4)F

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN2CCC(CC2)NC(=O)C3=CC(=O)C4=C(O3)C=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C23H23FN2O4/c1-29-18-4-2-3-15(11-18)14-26-9-7-17(8-10-26)25-23(28)22-13-20(27)19-6-5-16(24)12-21(19)30-22/h2-6,11-13,17H,7-10,14H2,1H3,(H,25,28)

>  <InChI Key>
AIDALYBWFLHEJP-UHFFFAOYSA-N

