
 CHEMBL1081301

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.7749    0.4869   -1.2035 C   0  0  0  0  0
    1.9067    0.2726   -0.1914 C   0  0  0  0  0
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    3.6259    1.9450   -0.7173 C   0  0  0  0  0
    2.9085    2.8097   -0.2080 O   0  0  0  0  0
    4.9427    2.4000   -1.2425 C   0  0  0  0  0
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    7.3552    2.1776   -1.4986 C   0  0  0  0  0
    6.1232    1.6774   -1.0485 C   0  0  0  0  0
    8.4606    4.2693   -2.5964 C   0  0  0  0  0
    7.9101    5.4677   -2.9915 C   0  0  0  0  0
    6.5618    5.4067   -2.7586 N   0  0  0  0  0
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    2.1936   -3.4329   -2.4169 O   0  0  0  0  0
    0.3257   -3.3565   -1.0411 C   0  0  0  0  0
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   -5.5325   -4.4799    1.1999 C   0  0  0  0  0
   -4.2561   -4.1442    0.9083 N   0  0  0  0  0
    0.7705    1.5177   -1.5726 H   0  0  0  0  0
   -0.1980    0.2921   -0.7405 H   0  0  0  0  0
    0.8714   -0.1717   -2.0721 H   0  0  0  0  0
    1.7177    0.9575    0.6452 H   0  0  0  0  0
    0.8579   -1.4096    0.6902 H   0  0  0  0  0
    2.4945   -1.1881    1.3044 H   0  0  0  0  0
    4.4452   -1.7411   -0.0674 H   0  0  0  0  0
    4.2308   -2.5581   -1.6198 H   0  0  0  0  0
    4.7843   -0.1742   -2.0344 H   0  0  0  0  0
    3.1463   -0.4714   -2.5585 H   0  0  0  0  0
    4.0820    4.2771   -1.9173 H   0  0  0  0  0
    8.2647    1.5991   -1.3611 H   0  0  0  0  0
    6.1115    0.7272   -0.5218 H   0  0  0  0  0
    9.5106    4.0127   -2.6467 H   0  0  0  0  0
    8.3606    6.3586   -3.4085 H   0  0  0  0  0
    5.9030    6.1528   -2.9365 H   0  0  0  0  0
    0.6283   -3.7089    1.0723 H   0  0  0  0  0
   -1.7146   -4.3236    1.5010 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1081301

>  <PubChem CID>
46880773

>  <Formula>
C26H24N4O2

>  <Molecular Weight>
424.504000

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

>  <XlogP>
3.5

>  <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=N5

>  <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=N5

>  <InChI Std. ID>
InChI=1S/C26H24N4O2/c1-18-17-29(25(31)21-8-5-19(6-9-21)23-4-2-3-12-27-23)14-15-30(18)26(32)22-10-7-20-11-13-28-24(20)16-22/h2-13,16,18,28H,14-15,17H2,1H3/t18-/m0/s1

>  <InChI Key>
HDGFLGFRUPHOPP-SFHVURJKSA-N

