
 CHEMBL198993

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.1942    0.9711    1.2080 C   0  0  0  0  0
    2.1455    0.8906    0.1561 O   0  0  0  0  0
    3.2069    1.7650    0.2292 C   0  0  0  0  0
    3.1172    3.0146    0.8594 C   0  0  0  0  0
    4.2109    3.8795    0.8750 C   0  0  0  0  0
    5.3935    3.5084    0.2501 C   0  0  0  0  0
    5.4839    2.2757   -0.3988 C   0  0  0  0  0
    4.4022    1.3744   -0.4297 C   0  0  0  0  0
    4.4992    0.1074   -1.0544 N   0  0  0  0  0
    4.5966   -0.9865   -0.0612 C   0  0  0  0  0
    4.6424   -2.3789   -0.7429 C   0  0  0  0  0
    5.6462   -2.5236   -1.8311 N   0  0  0  0  0
    5.3738   -1.4352   -2.8033 C   0  0  0  0  0
    5.4179   -0.0121   -2.2021 C   0  0  0  0  0
    7.0066   -2.4828   -1.2685 C   0  0  0  0  0
    8.1503   -2.5939   -2.2823 C   0  0  0  0  0
    8.1516   -3.9055   -3.0696 C   0  0  0  0  0
    9.2623   -3.9617   -4.1211 C   0  0  0  0  0
   10.5928   -3.9274   -3.5400 N   0  0  0  0  0
   11.2736   -2.7390   -3.3652 C   0  0  0  0  0
   10.8422   -1.6462   -3.7122 O   0  0  0  0  0
   12.5746   -2.8078   -2.6645 C   0  0  0  0  0
   13.4235   -3.9005   -2.7742 C   0  0  0  0  0
   14.6253   -3.9904   -2.1529 N   0  0  0  0  0
   14.9985   -2.9289   -1.4062 C   0  0  0  0  0
   14.2308   -1.7882   -1.2452 C   0  0  0  0  0
   12.9966   -1.7254   -1.8878 C   0  0  0  0  0
   16.1876   -2.9910   -0.7909 F   0  0  0  0  0
    0.5275    1.8267    1.0646 H   0  0  0  0  0
    1.6785    1.0078    2.1907 H   0  0  0  0  0
    0.5829    0.0639    1.1743 H   0  0  0  0  0
    2.1980    3.3460    1.3288 H   0  0  0  0  0
    4.1349    4.8449    1.3684 H   0  0  0  0  0
    6.2506    4.1760    0.2628 H   0  0  0  0  0
    6.4346    2.0252   -0.8588 H   0  0  0  0  0
    3.7365   -0.9841    0.6180 H   0  0  0  0  0
    5.4917   -0.8480    0.5586 H   0  0  0  0  0
    4.8072   -3.1518    0.0182 H   0  0  0  0  0
    3.6522   -2.5928   -1.1673 H   0  0  0  0  0
    6.0579   -1.5002   -3.6557 H   0  0  0  0  0
    4.3758   -1.6055   -3.2305 H   0  0  0  0  0
    6.4522    0.2081   -1.9164 H   0  0  0  0  0
    5.1246    0.7026   -2.9812 H   0  0  0  0  0
    7.1118   -3.3159   -0.5615 H   0  0  0  0  0
    7.1780   -1.5700   -0.6876 H   0  0  0  0  0
    9.0840   -2.5147   -1.7138 H   0  0  0  0  0
    8.1376   -1.7402   -2.9686 H   0  0  0  0  0
    7.1907   -4.0339   -3.5809 H   0  0  0  0  0
    8.2618   -4.7458   -2.3730 H   0  0  0  0  0
    9.1517   -3.1398   -4.8384 H   0  0  0  0  0
    9.1885   -4.9029   -4.6766 H   0  0  0  0  0
   10.9205   -4.7743   -3.0940 H   0  0  0  0  0
   13.1791   -4.7557   -3.3976 H   0  0  0  0  0
   14.5940   -0.9691   -0.6342 H   0  0  0  0  0
   12.3713   -0.8420   -1.7871 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
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 11 12  1  0  0  0
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 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL198993

>  <PubChem CID>
44403214

>  <Formula>
C21H27FN4O2

>  <Molecular Weight>
386.471000

>  <IUPAC Name>
6-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]pyridine-3-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CN=C(C=C3)F

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CN=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C21H27FN4O2/c1-28-19-7-3-2-6-18(19)26-14-12-25(13-15-26)11-5-4-10-23-21(27)17-8-9-20(22)24-16-17/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,23,27)

>  <InChI Key>
DOVTZHSQYCZIIX-UHFFFAOYSA-N

