
 CHEMBL3287613

 51 54  0  0  0  0  0  0  0  0999 V2000
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   -0.9493    1.1702   -1.3751 C   0  0  0  0  0
   -1.5107   -0.1249   -0.7933 C   0  0  0  0  0
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    1.4029    0.3262   -1.0155 C   0  0  0  0  0
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    2.9986   -2.0885    0.0752 C   0  0  0  0  0
    3.8254   -2.6727    1.1820 C   0  0  0  0  0
    3.9270   -2.2300    2.4900 C   0  0  0  0  0
    4.8061   -3.0358    3.1582 N   0  0  0  0  0
    5.3098   -3.9945    2.3123 C   0  0  0  0  0
    6.2430   -5.0096    2.5560 C   0  0  0  0  0
    6.5823   -5.8483    1.4910 C   0  0  0  0  0
    6.0081   -5.6775    0.2343 C   0  0  0  0  0
    5.0752   -4.6581    0.0085 C   0  0  0  0  0
    4.7143   -3.7955    1.0659 C   0  0  0  0  0
   -0.4754    0.0041    1.4479 N   0  0  0  0  0
   -1.4556   -0.0328    2.4117 C   0  0  0  0  0
   -2.4616   -0.7293    2.3472 O   0  0  0  0  0
   -1.2145    0.8301    3.5972 C   0  0  0  0  0
   -0.6124    2.0900    3.4592 C   0  0  0  0  0
   -0.4245    2.8959    4.5833 C   0  0  0  0  0
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   -0.6561    3.2171    6.9074 F   0  0  0  0  0
    0.3206    0.2937   -2.8783 H   0  0  0  0  0
    0.8188    1.9029   -2.3637 H   0  0  0  0  0
   -1.6391    1.5629   -2.1309 H   0  0  0  0  0
   -0.8747    1.9314   -0.5887 H   0  0  0  0  0
   -2.4816    0.0818   -0.3283 H   0  0  0  0  0
   -1.6977   -0.8292   -1.6137 H   0  0  0  0  0
   -0.9618   -1.7591    0.4869 H   0  0  0  0  0
    0.7626   -1.7320   -1.2004 H   0  0  0  0  0
    1.6215    1.0541   -0.2232 H   0  0  0  0  0
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    1.3132   -2.1979    1.1867 H   0  0  0  0  0
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    2.7264   -2.8788   -0.6341 H   0  0  0  0  0
    3.4416   -1.4051    2.9946 H   0  0  0  0  0
    5.0635   -2.9372    4.1301 H   0  0  0  0  0
    6.6939   -5.1432    3.5338 H   0  0  0  0  0
    7.3066   -6.6444    1.6473 H   0  0  0  0  0
    6.2870   -6.3402   -0.5813 H   0  0  0  0  0
    4.6385   -4.5365   -0.9780 H   0  0  0  0  0
    0.4446    0.3498    1.6987 H   0  0  0  0  0
   -0.3182    2.4621    2.4812 H   0  0  0  0  0
    0.0287    3.8783    4.4933 H   0  0  0  0  0
   -1.7627    0.8664    6.9622 H   0  0  0  0  0
   -2.1243   -0.5795    4.9610 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
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  2 31  1  0  0  0
  3  4  1  0  0  0
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  3 33  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
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 18 19  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3287613

>  <PubChem CID>
90644981

>  <Formula>
C22H24FN3O

>  <Molecular Weight>
365.452000

>  <IUPAC Name>
4-fluoro-N-[(1R,2S)-2-(1H-indol-3-ylmethylamino)cyclohexyl]benzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(C(C1)NCC2=CNC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CC[C@H]([C@H](C1)NCC2=CNC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H24FN3O/c23-17-11-9-15(10-12-17)22(27)26-21-8-4-3-7-20(21)25-14-16-13-24-19-6-2-1-5-18(16)19/h1-2,5-6,9-13,20-21,24-25H,3-4,7-8,14H2,(H,26,27)/t20-,21+/m0/s1

>  <InChI Key>
KCYOCCOLGUUYQZ-LEWJYISDSA-N

