
 CHEMBL1083926

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.5539    0.8857   -2.8521 C   0  0  0  0  0
    3.3929   -0.1677   -2.1108 C   0  0  0  0  0
    3.6464   -1.3839   -3.0197 C   0  0  0  0  0
    4.5503   -1.0624   -4.1263 N   0  0  0  0  0
    5.8524   -0.6228   -3.6259 C   0  0  0  0  0
    5.7291    0.6113   -2.7334 C   0  0  0  0  0
    4.7486    0.3654   -1.5723 C   0  0  0  0  0
    4.5781    1.6024   -0.6785 C   0  0  0  0  0
    5.8335    2.1457   -0.2004 N   0  0  0  0  0
    6.5261    1.6418    0.8820 C   0  0  0  0  0
    6.1936    0.6375    1.4960 O   0  0  0  0  0
    7.7452    2.4117    1.2586 C   0  0  0  0  0
    8.9858    1.8035    1.5593 C   0  0  0  0  0
   10.0625    2.6692    1.8849 C   0  0  0  0  0
    9.9175    4.0577    1.9442 C   0  0  0  0  0
    8.6867    4.6294    1.6715 C   0  0  0  0  0
    7.6154    3.8098    1.3302 C   0  0  0  0  0
    6.4453    4.4076    1.0602 F   0  0  0  0  0
    9.2597    0.3438    1.5386 C   0  0  0  0  0
    8.8692   -0.4809    0.4705 C   0  0  0  0  0
    9.1802   -1.8450    0.4666 C   0  0  0  0  0
    9.9092   -2.4139    1.5073 C   0  0  0  0  0
   10.3162   -1.6169    2.5719 C   0  0  0  0  0
    9.9851   -0.2588    2.5881 C   0  0  0  0  0
    8.6650   -2.8311   -0.8479 Cl  0  0  0  0  0
    2.2207    1.6771   -2.1740 H   0  0  0  0  0
    1.6508    0.4311   -3.2746 H   0  0  0  0  0
    3.1040    1.3535   -3.6743 H   0  0  0  0  0
    2.7955   -0.5094   -1.2552 H   0  0  0  0  0
    2.6961   -1.7391   -3.4352 H   0  0  0  0  0
    4.0576   -2.2130   -2.4304 H   0  0  0  0  0
    4.6809   -1.8957   -4.6999 H   0  0  0  0  0
    6.3390   -1.4383   -3.0768 H   0  0  0  0  0
    6.4974   -0.3845   -4.4785 H   0  0  0  0  0
    6.7243    0.8571   -2.3446 H   0  0  0  0  0
    5.4054    1.4724   -3.3309 H   0  0  0  0  0
    5.1862   -0.4294   -0.9508 H   0  0  0  0  0
    3.9540    1.3563    0.1882 H   0  0  0  0  0
    4.0937    2.4189   -1.2228 H   0  0  0  0  0
    6.1371    3.0205   -0.6105 H   0  0  0  0  0
   11.0499    2.2552    2.0897 H   0  0  0  0  0
   10.7679    4.6845    2.2029 H   0  0  0  0  0
    8.5476    5.7047    1.7166 H   0  0  0  0  0
    8.3124   -0.0713   -0.3668 H   0  0  0  0  0
   10.1577   -3.4713    1.4968 H   0  0  0  0  0
   10.8855   -2.0481    3.3914 H   0  0  0  0  0
   10.3040    0.3342    3.4449 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1083926

>  <PubChem CID>
46891075

>  <Formula>
C20H22ClFN2O

>  <Molecular Weight>
360.857000

>  <IUPAC Name>
2-(3-chlorophenyl)-6-fluoro-N-[[(3R,4R)-3-methylpiperidin-4-yl]methyl]benzamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CNCCC1CNC(=O)C2=C(C=CC=C2F)C3=CC(=CC=C3)Cl

>  <Isomeric SMILES>
C[C@H]1CNCC[C@H]1CNC(=O)C2=C(C=CC=C2F)C3=CC(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C20H22ClFN2O/c1-13-11-23-9-8-15(13)12-24-20(25)19-17(6-3-7-18(19)22)14-4-2-5-16(21)10-14/h2-7,10,13,15,23H,8-9,11-12H2,1H3,(H,24,25)/t13-,15-/m0/s1

>  <InChI Key>
ARRNZUHFFUCBML-ZFWWWQNUSA-N

