
 CHEMBL329280

 67 72  0  0  0  0  0  0  0  0999 V2000
    2.1246   -1.8818    1.5087 C   0  0  0  0  0
    2.7631   -0.7191    0.9456 N   0  0  0  0  0
    4.0678   -0.3473    1.0935 C   0  0  0  0  0
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    2.0388    0.1378    0.2035 N   0  0  0  0  0
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    6.7056    0.9453    0.2735 C   0  0  0  0  0
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    5.4007    2.9621    0.0740 C   0  0  0  0  0
    9.1192    3.5784   -0.0877 N   0  0  0  0  0
    9.9769    2.5044   -0.2039 C   0  0  0  0  0
    9.2806    1.3201   -0.0581 C   0  0  0  0  0
    9.9294   -0.0434   -0.0587 C   0  0  0  0  0
    9.2715   -1.0526   -1.0099 C   0  0  0  0  0
    9.9277   -2.4314   -0.8999 C   0  0  0  0  0
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   10.7085   -1.9927    1.3376 C   0  0  0  0  0
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    8.6927   -3.3150    1.0469 C   0  0  0  0  0
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    6.7947   -4.9156    1.0794 N   0  0  0  0  0
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    4.7016   -4.7436    1.8611 N   0  0  0  0  0
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    5.2596   -3.5242   -0.0169 O   0  0  0  0  0
    9.5437    4.9436   -0.0386 C   0  0  0  0  0
   10.7442    5.3289   -0.6594 C   0  0  0  0  0
   11.1720    6.6580   -0.6008 C   0  0  0  0  0
   10.4112    7.5961    0.0843 C   0  0  0  0  0
    9.2329    7.2298    0.7210 C   0  0  0  0  0
    8.8001    5.9020    0.6666 C   0  0  0  0  0
   10.8248    8.8684    0.1406 F   0  0  0  0  0
    2.7954   -2.3500    2.2326 H   0  0  0  0  0
    1.8983   -2.5773    0.6971 H   0  0  0  0  0
    1.2064   -1.5664    2.0115 H   0  0  0  0  0
    4.7601   -0.9425    1.6718 H   0  0  0  0  0
    2.6089    1.8769   -0.7910 H   0  0  0  0  0
    6.7533   -0.1338    0.3822 H   0  0  0  0  0
    6.4783    4.7909   -0.2334 H   0  0  0  0  0
    4.4438    3.4787    0.0391 H   0  0  0  0  0
   11.0434    2.6512   -0.3020 H   0  0  0  0  0
   10.9550    0.0973   -0.4351 H   0  0  0  0  0
    9.3545   -0.6930   -2.0433 H   0  0  0  0  0
    8.2017   -1.1566   -0.8151 H   0  0  0  0  0
    9.4145   -3.1397   -1.5592 H   0  0  0  0  0
   10.9490   -2.3675   -1.2990 H   0  0  0  0  0
   10.7830   -2.3848    2.3594 H   0  0  0  0  0
   11.7459   -1.9039    0.9880 H   0  0  0  0  0
    9.0892   -0.6453    1.8587 H   0  0  0  0  0
   10.6870    0.0653    1.9690 H   0  0  0  0  0
    7.9962   -2.4689    1.0467 H   0  0  0  0  0
    8.8496   -3.5729    2.1022 H   0  0  0  0  0
    8.6825   -5.3950    0.3705 H   0  0  0  0  0
    7.7400   -4.2884   -0.6477 H   0  0  0  0  0
    7.2873   -4.9706    3.0954 H   0  0  0  0  0
    7.3281   -6.5638    2.2761 H   0  0  0  0  0
    4.9365   -6.7345    2.3266 H   0  0  0  0  0
    5.0818   -5.6180    3.7180 H   0  0  0  0  0
    3.7088   -4.5907    1.7596 H   0  0  0  0  0
   11.3469    4.6241   -1.2260 H   0  0  0  0  0
   12.0912    6.9661   -1.0890 H   0  0  0  0  0
    8.6651    7.9751    1.2693 H   0  0  0  0  0
    7.9117    5.6350    1.2316 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
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  9 10  2  0  0  0
  9 15  1  0  0  0
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 28 29  2  0  0  0
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 30 35  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
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 34 35  2  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL329280

>  <PubChem CID>
11812916

>  <Formula>
C28H31FN6O

>  <Molecular Weight>
486.595000

>  <IUPAC Name>
1-[2-[4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C=C(C=N1)C2=CC3=C(C=C2)N(C=C3C4CCN(CC4)CCN5CCNC5=O)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
CN1C=C(C=N1)C2=CC3=C(C=C2)N(C=C3C4CCN(CC4)CCN5CCNC5=O)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C28H31FN6O/c1-32-18-22(17-31-32)21-2-7-27-25(16-21)26(19-35(27)24-5-3-23(29)4-6-24)20-8-11-33(12-9-20)14-15-34-13-10-30-28(34)36/h2-7,16-20H,8-15H2,1H3,(H,30,36)

>  <InChI Key>
BJICDRUQIDTHQQ-UHFFFAOYSA-N

