
 CHEMBL1080389

 57 61  0  0  0  0  0  0  0  0999 V2000
    0.9183   -0.4870   -1.1098 C   0  0  0  0  0
    2.0165   -0.2426   -0.0677 C   0  0  0  0  0
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    2.5319    2.1461   -0.2451 C   0  0  0  0  0
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    3.3664    3.3086   -0.6413 C   0  0  0  0  0
    2.6982    4.4302   -1.1615 C   0  0  0  0  0
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    4.8330    5.6315   -1.2275 C   0  0  0  0  0
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    5.2606    6.9301   -1.6210 C   0  0  0  0  0
    4.1505    7.6313   -2.0344 C   0  0  0  0  0
    3.0647    6.8046   -1.9164 N   0  0  0  0  0
    3.5017   -2.9139   -1.7408 C   0  0  0  0  0
    4.0626   -2.9094   -2.8358 O   0  0  0  0  0
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   -0.8815   -7.4748    0.3730 C   0  0  0  0  0
   -0.7183   -6.6008    1.3792 F   0  0  0  0  0
    0.3566    0.4312   -1.3106 H   0  0  0  0  0
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    1.5185    0.0827    0.8545 H   0  0  0  0  0
    2.0492   -2.3384    0.4812 H   0  0  0  0  0
    3.3676   -1.3984    1.1809 H   0  0  0  0  0
    5.2661   -0.6646   -0.2112 H   0  0  0  0  0
    5.3581   -1.1602   -1.9040 H   0  0  0  0  0
    4.6512    1.2248   -1.7258 H   0  0  0  0  0
    3.3781    0.2717   -2.4562 H   0  0  0  0  0
    1.6221    4.4163   -1.3101 H   0  0  0  0  0
    6.5530    4.5313   -0.4944 H   0  0  0  0  0
    5.2380    2.5180    0.0974 H   0  0  0  0  0
    6.2713    7.3153   -1.5884 H   0  0  0  0  0
    4.0382    8.6458   -2.3929 H   0  0  0  0  0
    2.1106    7.0585   -2.1341 H   0  0  0  0  0
    1.7385   -3.9541   -3.4588 H   0  0  0  0  0
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    3.2463   -4.4418    0.5442 H   0  0  0  0  0
    0.1013   -8.2040   -2.7944 H   0  0  0  0  0
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   -2.2955   -8.6127    1.5233 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1080389

>  <PubChem CID>
46880628

>  <Formula>
C27H24FN3O2

>  <Molecular Weight>
441.506000

>  <IUPAC Name>
[4-(2-fluorophenyl)phenyl]-[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]methanone

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CN(CCN1C(=O)C2=CC3=C(C=C2)C=CN3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5F

>  <Isomeric SMILES>
C[C@H]1CN(CCN1C(=O)C2=CC3=C(C=C2)C=CN3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5F

>  <InChI Std. ID>
InChI=1S/C27H24FN3O2/c1-18-17-30(14-15-31(18)27(33)22-11-8-20-12-13-29-25(20)16-22)26(32)21-9-6-19(7-10-21)23-4-2-3-5-24(23)28/h2-13,16,18,29H,14-15,17H2,1H3/t18-/m0/s1

>  <InChI Key>
MESZSUFNQDICOD-SFHVURJKSA-N

