
 CHEMBL1081612

 60 64  0  0  0  0  0  0  0  0999 V2000
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    3.9906   -0.6426   -3.1807 H   0  0  0  0  0
    3.8861    1.6675   -2.3196 H   0  0  0  0  0
    2.2436    1.0755   -2.6070 H   0  0  0  0  0
    5.8531    2.7101    1.3373 H   0  0  0  0  0
    4.3451    5.6881   -2.3855 H   0  0  0  0  0
    2.9372    3.7852   -1.6667 H   0  0  0  0  0
    6.9095    7.1201   -1.7501 H   0  0  0  0  0
    8.7562    6.5987    0.1790 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 35  1  0  0  0
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  3  4  1  0  0  0
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  4 19  1  0  0  0
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  5 41  1  0  0  0
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  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1081612

>  <PubChem CID>
46880725

>  <Formula>
C28H26FN3O2

>  <Molecular Weight>
455.533000

>  <IUPAC Name>
[(2S)-4-[3-fluoro-4-(2-methylphenyl)benzoyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone

>  <XlogP>
5.0

>  <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=C5C)F

>  <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=C5C)F

>  <InChI Std. ID>
InChI=1S/C28H26FN3O2/c1-18-5-3-4-6-23(18)24-10-9-21(15-25(24)29)27(33)31-13-14-32(19(2)17-31)28(34)22-8-7-20-11-12-30-26(20)16-22/h3-12,15-16,19,30H,13-14,17H2,1-2H3/t19-/m0/s1

>  <InChI Key>
AKLCEAZEZRTKJE-IBGZPJMESA-N

