
 CHEMBL1088038

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.2999    0.3080   -0.7023 C   0  0  0  0  0
    1.7127    0.3337   -0.1124 C   0  0  0  0  0
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    3.6630    1.6804    1.2446 O   0  0  0  0  0
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    7.7522    6.1488   -0.7183 C   0  0  0  0  0
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   -1.1088   -7.8135   -2.3432 F   0  0  0  0  0
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    3.3144   -1.0608    0.3931 H   0  0  0  0  0
    4.5472   -0.3634   -1.7176 H   0  0  0  0  0
    3.7746   -0.6316   -3.2822 H   0  0  0  0  0
    3.6317    1.7574   -2.5682 H   0  0  0  0  0
    2.0211    1.0610   -2.7595 H   0  0  0  0  0
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    6.5231    7.3649   -2.0635 H   0  0  0  0  0
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    8.1404    4.4832    0.5379 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 34  1  0  0  0
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  1 36  1  0  0  0
  2  7  1  0  0  0
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  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
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  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1088038

>  <PubChem CID>
46880846

>  <Formula>
C26H23FN4O2

>  <Molecular Weight>
442.494000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C26H23FN4O2/c1-17-16-30(12-13-31(17)26(33)21-7-4-19-8-11-29-24(19)14-21)25(32)20-5-2-18(3-6-20)22-9-10-28-15-23(22)27/h2-11,14-15,17,29H,12-13,16H2,1H3/t17-/m0/s1

>  <InChI Key>
GWRLVYZGGWGQPU-KRWDZBQOSA-N

