
 CHEMBL1080907

 60 64  0  0  0  0  0  0  0  0999 V2000
    0.4608    0.1201   -0.2171 C   0  0  0  0  0
    1.9596    0.2848    0.0445 C   0  0  0  0  0
    2.7148   -1.0658   -0.0873 C   0  0  0  0  0
    2.9092   -1.4521   -1.4990 N   0  0  0  0  0
    3.5471   -0.4034   -2.3022 C   0  0  0  0  0
    2.7318    0.8976   -2.2430 C   0  0  0  0  0
    2.5486    1.3197   -0.8379 N   0  0  0  0  0
    3.3746    2.2827   -0.2447 C   0  0  0  0  0
    3.6955    2.2478    0.9418 O   0  0  0  0  0
    3.8701    3.4212   -1.0648 C   0  0  0  0  0
    3.0175    4.0785   -1.9669 C   0  0  0  0  0
    3.5507    5.1457   -2.7013 C   0  0  0  0  0
    4.8635    5.5918   -2.5374 C   0  0  0  0  0
    5.6891    4.9465   -1.5965 C   0  0  0  0  0
    5.1809    3.8656   -0.8646 C   0  0  0  0  0
    5.0496    6.6819   -3.4311 C   0  0  0  0  0
    3.8700    6.8715   -4.1141 C   0  0  0  0  0
    2.9699    5.9437   -3.6621 N   0  0  0  0  0
    2.1575   -2.4117   -2.1808 C   0  0  0  0  0
    1.9637   -2.3448   -3.3959 O   0  0  0  0  0
    1.5724   -3.5747   -1.4583 C   0  0  0  0  0
    0.3689   -4.1098   -1.9324 C   0  0  0  0  0
   -0.2037   -5.2278   -1.3156 C   0  0  0  0  0
    0.4142   -5.8477   -0.2168 C   0  0  0  0  0
    1.6482   -5.3306    0.2152 C   0  0  0  0  0
    2.2281   -4.2139   -0.4030 C   0  0  0  0  0
   -0.1994   -7.0296    0.4294 C   0  0  0  0  0
   -0.5081   -8.1550   -0.3636 C   0  0  0  0  0
   -1.0799   -9.3046    0.1841 C   0  0  0  0  0
   -1.3482   -9.3618    1.5452 C   0  0  0  0  0
   -1.0576   -8.2648    2.3525 C   0  0  0  0  0
   -0.5059   -7.0881    1.8105 C   0  0  0  0  0
   -0.2423   -5.9406    2.7505 C   0  0  0  0  0
   -0.0565    1.0773   -0.0905 H   0  0  0  0  0
    0.0248   -0.5937    0.4903 H   0  0  0  0  0
    0.2506   -0.2399   -1.2282 H   0  0  0  0  0
    2.0504    0.6086    1.0885 H   0  0  0  0  0
    2.1792   -1.8285    0.4786 H   0  0  0  0  0
    3.7180   -0.9660    0.3450 H   0  0  0  0  0
    4.5482   -0.2403   -1.8858 H   0  0  0  0  0
    3.6721   -0.7223   -3.3419 H   0  0  0  0  0
    3.2511    1.6545   -2.8325 H   0  0  0  0  0
    1.7378    0.7547   -2.6799 H   0  0  0  0  0
    1.9847    3.7693   -2.0922 H   0  0  0  0  0
    6.7087    5.2851   -1.4346 H   0  0  0  0  0
    5.8154    3.3740   -0.1297 H   0  0  0  0  0
    5.9525    7.2649   -3.5591 H   0  0  0  0  0
    3.5938    7.5871   -4.8770 H   0  0  0  0  0
    2.0175    5.8501   -3.9879 H   0  0  0  0  0
   -0.1223   -3.6663   -2.7963 H   0  0  0  0  0
   -1.1413   -5.6179   -1.7075 H   0  0  0  0  0
    2.1805   -5.8112    1.0341 H   0  0  0  0  0
    3.2001   -3.8674   -0.0615 H   0  0  0  0  0
   -0.2905   -8.1446   -1.4304 H   0  0  0  0  0
   -1.3081  -10.1550   -0.4526 H   0  0  0  0  0
   -1.7835  -10.2580    1.9795 H   0  0  0  0  0
   -1.2748   -8.3270    3.4172 H   0  0  0  0  0
   -0.4886   -4.9808    2.2864 H   0  0  0  0  0
    0.8059   -5.9421    3.0645 H   0  0  0  0  0
   -0.8641   -6.0192    3.6497 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
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
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 16 17  2  0  0  0
 16 47  1  0  0  0
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 17 48  1  0  0  0
 18 49  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
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 26 53  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1080907

>  <PubChem CID>
46880631

>  <Formula>
C28H27N3O2

>  <Molecular Weight>
437.543000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1CN(CCN1C(=O)C2=CC3=C(C=C2)C=CN3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5C

>  <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

>  <InChI Std. ID>
InChI=1S/C28H27N3O2/c1-19-5-3-4-6-25(19)21-7-10-23(11-8-21)27(32)30-15-16-31(20(2)18-30)28(33)24-12-9-22-13-14-29-26(22)17-24/h3-14,17,20,29H,15-16,18H2,1-2H3/t20-/m0/s1

>  <InChI Key>
LADSERODBYZUAW-FQEVSTJZSA-N

