
 CHEMBL1083925

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.9782    5.3765    3.8619 C   0  0  0  0  0
    3.1995    5.3681    2.5384 C   0  0  0  0  0
    2.3707    6.6572    2.3911 C   0  0  0  0  0
    3.2165    7.8332    2.1803 N   0  0  0  0  0
    4.0135    7.6961    0.9638 C   0  0  0  0  0
    4.9093    6.4590    1.0091 C   0  0  0  0  0
    4.0938    5.1811    1.2850 C   0  0  0  0  0
    4.9807    3.9293    1.3710 C   0  0  0  0  0
    5.6952    3.6866    0.1277 N   0  0  0  0  0
    5.8551    2.4268   -0.4121 C   0  0  0  0  0
    5.2940    1.4288    0.0264 O   0  0  0  0  0
    6.7699    2.3289   -1.5841 C   0  0  0  0  0
    6.5122    1.4861   -2.6931 C   0  0  0  0  0
    7.4848    1.4529   -3.7230 C   0  0  0  0  0
    8.6647    2.1990   -3.6620 C   0  0  0  0  0
    8.9005    3.0161   -2.5674 C   0  0  0  0  0
    7.9597    3.0769   -1.5453 C   0  0  0  0  0
    8.2287    3.8863   -0.5090 F   0  0  0  0  0
    5.2930    0.6604   -2.8735 C   0  0  0  0  0
    4.0017    1.1973   -2.7414 C   0  0  0  0  0
    2.8711    0.4027   -2.9541 C   0  0  0  0  0
    2.9980   -0.9325   -3.3279 C   0  0  0  0  0
    4.2666   -1.4837   -3.4764 C   0  0  0  0  0
    5.3986   -0.6966   -3.2439 C   0  0  0  0  0
    1.3006    1.0843   -2.7646 Cl  0  0  0  0  0
    4.4479    4.4062    4.0497 H   0  0  0  0  0
    3.3035    5.5728    4.7029 H   0  0  0  0  0
    4.7606    6.1411    3.8801 H   0  0  0  0  0
    2.4965    4.5257    2.5848 H   0  0  0  0  0
    1.7681    6.8151    3.2932 H   0  0  0  0  0
    1.6629    6.5541    1.5587 H   0  0  0  0  0
    2.6251    8.6605    2.1017 H   0  0  0  0  0
    3.3565    7.6531    0.0861 H   0  0  0  0  0
    4.6402    8.5869    0.8474 H   0  0  0  0  0
    5.4301    6.3794    0.0480 H   0  0  0  0  0
    5.6837    6.5891    1.7750 H   0  0  0  0  0
    3.4199    5.0409    0.4267 H   0  0  0  0  0
    4.3717    3.0533    1.6215 H   0  0  0  0  0
    5.7458    4.0361    2.1482 H   0  0  0  0  0
    6.3529    4.4018   -0.1608 H   0  0  0  0  0
    7.3199    0.8350   -4.6068 H   0  0  0  0  0
    9.3905    2.1395   -4.4697 H   0  0  0  0  0
    9.8099    3.6046   -2.4981 H   0  0  0  0  0
    3.8660    2.2383   -2.4610 H   0  0  0  0  0
    2.1177   -1.5458   -3.4993 H   0  0  0  0  0
    4.3788   -2.5250   -3.7677 H   0  0  0  0  0
    6.3781   -1.1594   -3.3527 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
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
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 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083925

>  <PubChem CID>
46871844

>  <Formula>
C20H22ClFN2O

>  <Molecular Weight>
360.857000

>  <IUPAC Name>
2-(3-chlorophenyl)-6-fluoro-N-[[(3R,4S)-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-DZGCQCFKSA-N

