
 CHEMBL144710

 62 65  0  0  0  0  0  0  0  0999 V2000
    2.6674   -2.9442    3.3380 C   0  0  0  0  0
    3.5621   -2.1811    2.4061 C   0  0  0  0  0
    3.0419   -1.6619    1.2096 C   0  0  0  0  0
    3.8606   -0.9220    0.3227 C   0  0  0  0  0
    5.2114   -0.7520    0.6540 C   0  0  0  0  0
    5.7506   -1.2873    1.8382 C   0  0  0  0  0
    4.9099   -1.9945    2.7028 C   0  0  0  0  0
    5.7921   -0.0071   -0.3609 N   0  0  0  0  0
    4.8519    0.2666   -1.3209 C   0  0  0  0  0
    3.6349   -0.2559   -0.9268 C   0  0  0  0  0
    2.4106   -0.0718   -1.7046 C   0  0  0  0  0
    2.4457   -0.0496   -3.1093 C   0  0  0  0  0
    1.2766    0.1491   -3.8501 C   0  0  0  0  0
    0.0668    0.3148   -3.1896 C   0  0  0  0  0
    0.0048    0.2962   -1.8028 C   0  0  0  0  0
    1.1765    0.1129   -1.0620 C   0  0  0  0  0
   -1.0542    0.5008   -3.8989 F   0  0  0  0  0
    7.1845    0.4583   -0.3733 C   0  0  0  0  0
    8.0397   -0.2005   -1.4669 C   0  0  0  0  0
    8.1225    0.6052   -2.7645 C   0  0  0  0  0
    8.4131    2.0327   -2.5674 N   0  0  0  0  0
    7.3912    2.6339   -1.7071 C   0  0  0  0  0
    7.3033    1.9898   -0.3270 C   0  0  0  0  0
    9.8104    2.2650   -2.1373 C   0  0  0  0  0
   10.2068    3.7520   -2.0212 C   0  0  0  0  0
   11.5590    3.9461   -1.5165 N   0  0  0  0  0
   12.6354    3.9007   -2.3659 C   0  0  0  0  0
   12.5191    3.6172   -3.5528 O   0  0  0  0  0
   13.8501    4.2216   -1.7752 N   0  0  0  0  0
   14.1343    4.1239   -0.3497 C   0  0  0  0  0
   15.0158    4.3049   -2.6394 C   0  0  0  0  0
    3.1774   -3.1846    4.2768 H   0  0  0  0  0
    2.3501   -3.8823    2.8725 H   0  0  0  0  0
    1.7838   -2.3473    3.5868 H   0  0  0  0  0
    1.9977   -1.8332    0.9637 H   0  0  0  0  0
    6.7966   -1.1652    2.0986 H   0  0  0  0  0
    5.3295   -2.4028    3.6201 H   0  0  0  0  0
    5.1051    0.8377   -2.2016 H   0  0  0  0  0
    3.3828   -0.1897   -3.6426 H   0  0  0  0  0
    1.3058    0.1742   -4.9345 H   0  0  0  0  0
   -0.9496    0.4328   -1.3050 H   0  0  0  0  0
    1.1134    0.1365    0.0226 H   0  0  0  0  0
    7.6016    0.1080    0.5773 H   0  0  0  0  0
    7.6785   -1.2129   -1.6870 H   0  0  0  0  0
    9.0578   -0.3259   -1.0756 H   0  0  0  0  0
    8.8750    0.1560   -3.4252 H   0  0  0  0  0
    7.1765    0.5113   -3.3118 H   0  0  0  0  0
    7.5484    3.7121   -1.6025 H   0  0  0  0  0
    6.4232    2.5647   -2.2154 H   0  0  0  0  0
    8.2081    2.2507    0.2372 H   0  0  0  0  0
    6.4662    2.4294    0.2294 H   0  0  0  0  0
   10.4821    1.7959   -2.8679 H   0  0  0  0  0
   10.0156    1.7738   -1.1785 H   0  0  0  0  0
    9.5628    4.2670   -1.3028 H   0  0  0  0  0
   10.1050    4.2550   -2.9895 H   0  0  0  0  0
   11.6482    4.6457   -0.7973 H   0  0  0  0  0
   13.2369    4.0629    0.2674 H   0  0  0  0  0
   14.7161    4.9988   -0.0447 H   0  0  0  0  0
   14.7249    3.2186   -0.1776 H   0  0  0  0  0
   14.7371    4.5409   -3.6703 H   0  0  0  0  0
   15.5388    3.3444   -2.6206 H   0  0  0  0  0
   15.6799    5.0927   -2.2707 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 17  1  0  0  0
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 15 41  1  0  0  0
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 18 23  1  0  0  0
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 24 25  1  0  0  0
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 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 57  1  0  0  0
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 30 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL144710

>  <PubChem CID>
10093723

>  <Formula>
C25H31FN4O

>  <Molecular Weight>
422.548000

>  <IUPAC Name>
3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N(C=C2C3=CC=C(C=C3)F)C4CCN(CC4)CCNC(=O)N(C)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N(C=C2C3=CC=C(C=C3)F)C4CCN(CC4)CCNC(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C25H31FN4O/c1-18-4-9-24-22(16-18)23(19-5-7-20(26)8-6-19)17-30(24)21-10-13-29(14-11-21)15-12-27-25(31)28(2)3/h4-9,16-17,21H,10-15H2,1-3H3,(H,27,31)

>  <InChI Key>
BYYHVUKATBOAAS-UHFFFAOYSA-N

