
 CHEMBL1081611

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.3760    1.2163   -1.2594 C   0  0  0  0  0
    2.3602    0.5956   -0.2627 C   0  0  0  0  0
    1.9734   -0.8620    0.0772 C   0  0  0  0  0
    2.3685   -1.8061   -0.9772 N   0  0  0  0  0
    3.7723   -1.6977   -1.3842 C   0  0  0  0  0
    4.1038   -0.2634   -1.8194 C   0  0  0  0  0
    3.7555    0.6891   -0.7480 N   0  0  0  0  0
    4.4857    1.8237   -0.3775 C   0  0  0  0  0
    3.9823    2.7163    0.3083 O   0  0  0  0  0
    5.9047    2.0085   -0.7702 C   0  0  0  0  0
    6.3139    3.3227   -1.0632 C   0  0  0  0  0
    7.6682    3.5470   -1.3379 C   0  0  0  0  0
    8.6121    2.5215   -1.3488 C   0  0  0  0  0
    8.1921    1.2130   -1.0415 C   0  0  0  0  0
    6.8462    0.9747   -0.7198 C   0  0  0  0  0
    9.8635    3.1128   -1.6739 C   0  0  0  0  0
    9.6648    4.4672   -1.8204 C   0  0  0  0  0
    8.3348    4.7197   -1.6112 N   0  0  0  0  0
    1.5026   -2.5670   -1.7556 C   0  0  0  0  0
    1.8568   -3.1292   -2.7889 O   0  0  0  0  0
    0.0750   -2.6963   -1.3678 C   0  0  0  0  0
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   -1.7399   -3.3227    0.0996 C   0  0  0  0  0
   -2.7023   -2.9151   -0.8454 C   0  0  0  0  0
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   -4.1482   -3.0233   -0.5564 C   0  0  0  0  0
   -4.6694   -2.6500    0.6955 C   0  0  0  0  0
   -6.0336   -2.7666    0.9816 C   0  0  0  0  0
   -6.9084   -3.2527    0.0147 C   0  0  0  0  0
   -6.4203   -3.6218   -1.2354 C   0  0  0  0  0
   -5.0542   -3.5100   -1.5155 C   0  0  0  0  0
    0.5887   -3.7470    0.9078 C   0  0  0  0  0
    1.6507    2.2518   -1.4863 H   0  0  0  0  0
    0.3617    1.2184   -0.8474 H   0  0  0  0  0
    1.3488    0.6659   -2.2057 H   0  0  0  0  0
    2.2711    1.1680    0.6695 H   0  0  0  0  0
    0.9044   -0.9114    0.2945 H   0  0  0  0  0
    2.5124   -1.1727    0.9801 H   0  0  0  0  0
    4.3807   -1.9751   -0.5139 H   0  0  0  0  0
    4.0115   -2.4009   -2.1892 H   0  0  0  0  0
    5.1445   -0.1882   -2.1263 H   0  0  0  0  0
    3.5085    0.0086   -2.6988 H   0  0  0  0  0
    5.6018    4.1422   -1.0418 H   0  0  0  0  0
    8.9129    0.3985   -1.0192 H   0  0  0  0  0
    6.5556   -0.0230   -0.4090 H   0  0  0  0  0
   10.8144    2.6031   -1.7704 H   0  0  0  0  0
   10.3521    5.2709   -2.0458 H   0  0  0  0  0
    7.9016    5.6326   -1.6375 H   0  0  0  0  0
   -2.0769   -3.7411    1.0489 H   0  0  0  0  0
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   -0.5322   -1.9379   -3.2981 H   0  0  0  0  0
   -4.0129   -2.2520    1.4665 H   0  0  0  0  0
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   -4.7005   -3.8259   -2.4958 H   0  0  0  0  0
    0.7997   -2.9536    1.6305 H   0  0  0  0  0
    1.5271   -4.1082    0.4803 H   0  0  0  0  0
    0.1460   -4.5904    1.4513 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
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 27 28  2  0  0  0
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 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
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 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1081611

>  <PubChem CID>
46880724

>  <Formula>
C28H27N3O2

>  <Molecular Weight>
437.543000

>  <IUPAC Name>
1H-indol-6-yl-[(2S)-2-methyl-4-(2-methyl-4-phenylbenzoyl)piperazin-1-yl]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=C(C=C(C=C4)C5=CC=CC=C5)C

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

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

>  <InChI Key>
OAGCCFSDZUILFX-FQEVSTJZSA-N

