
 CHEMBL3121417

 71 74  0  0  0  0  0  0  0  0999 V2000
    3.9938    2.2596   -2.5860 C   0  0  0  0  0
    4.9096    2.9314   -1.5772 C   0  0  0  0  0
    4.7620    2.4075   -0.1613 C   0  0  0  0  0
    4.1824    3.3136    0.7582 C   0  0  0  0  0
    3.9355    2.9665    2.0849 C   0  0  0  0  0
    4.2725    1.7011    2.5359 C   0  0  0  0  0
    4.8463    0.7841    1.6553 C   0  0  0  0  0
    5.0814    1.1070    0.3020 C   0  0  0  0  0
    5.6702    0.0887   -0.5201 N   0  0  0  0  0
    6.6557    0.3005   -1.4589 C   0  0  0  0  0
    6.9955   -0.8836   -2.0829 C   0  0  0  0  0
    6.2651   -1.9083   -1.4103 C   0  0  0  0  0
    6.2475   -3.3164   -1.5331 C   0  0  0  0  0
    5.4045   -4.0822   -0.7263 C   0  0  0  0  0
    4.5484   -3.4635    0.1711 C   0  0  0  0  0
    4.5274   -2.0701    0.2967 C   0  0  0  0  0
    5.4306   -1.2943   -0.4639 C   0  0  0  0  0
    7.9847   -1.0782   -3.1943 C   0  0  0  0  0
    7.9374    0.0283   -4.1656 N   0  0  0  0  0
    9.0092   -0.1125   -5.1716 C   0  0  0  0  0
    8.8529   -1.2922   -6.1617 C   0  0  0  0  0
    7.5096   -1.3642   -6.7852 N   0  0  0  0  0
    6.3796   -1.0785   -5.8685 C   0  0  0  0  0
    6.6640    0.0968   -4.9106 C   0  0  0  0  0
    7.2955   -2.3848   -7.7392 C   0  0  0  0  0
    6.0089   -2.7095   -8.2113 C   0  0  0  0  0
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    6.8521   -4.4324   -9.6825 C   0  0  0  0  0
    8.1399   -4.1214   -9.2694 C   0  0  0  0  0
    8.3535   -3.1099   -8.3215 C   0  0  0  0  0
   -0.7817    0.9687   -1.0673 C   0  0  0  0  0
   -1.2601    0.8440    0.1763 C   0  0  0  0  0
   -2.1047   -0.3099    0.4919 C   0  0  0  0  0
   -2.4297   -1.2038   -0.2662 O   0  0  0  0  0
   -2.5097   -0.2594    1.7677 O   0  0  0  0  0
    0.0324    2.1498   -1.4020 C   0  0  0  0  0
    0.3369    3.0233   -0.6119 O   0  0  0  0  0
    0.3773    2.1684   -2.7038 O   0  0  0  0  0
    4.0793    2.7552   -3.5573 H   0  0  0  0  0
    2.9510    2.3259   -2.2636 H   0  0  0  0  0
    4.2309    1.2025   -2.7263 H   0  0  0  0  0
    4.6713    4.0033   -1.5941 H   0  0  0  0  0
    5.9509    2.8993   -1.9025 H   0  0  0  0  0
    3.8950    4.3135    0.4345 H   0  0  0  0  0
    3.4835    3.6884    2.7597 H   0  0  0  0  0
    4.1019    1.4279    3.5731 H   0  0  0  0  0
    5.1557   -0.1727    2.0670 H   0  0  0  0  0
    7.0835    1.2784   -1.6126 H   0  0  0  0  0
    6.8984   -3.8140   -2.2477 H   0  0  0  0  0
    5.4127   -5.1670   -0.8125 H   0  0  0  0  0
    3.8806   -4.0665    0.7836 H   0  0  0  0  0
    3.8210   -1.6137    0.9819 H   0  0  0  0  0
    7.8226   -2.0497   -3.6751 H   0  0  0  0  0
    8.9808   -1.1145   -2.7322 H   0  0  0  0  0
    9.9831   -0.1864   -4.6716 H   0  0  0  0  0
    9.0528    0.8209   -5.7497 H   0  0  0  0  0
    9.6171   -1.1425   -6.9330 H   0  0  0  0  0
    9.0692   -2.2335   -5.6408 H   0  0  0  0  0
    5.4899   -0.7824   -6.4338 H   0  0  0  0  0
    6.1334   -1.9784   -5.2906 H   0  0  0  0  0
    6.6745    1.0247   -5.4990 H   0  0  0  0  0
    5.8149    0.2112   -4.2294 H   0  0  0  0  0
    5.1295   -2.1777   -7.8652 H   0  0  0  0  0
    4.7711   -3.9376   -9.4834 H   0  0  0  0  0
    6.6833   -5.2152  -10.4164 H   0  0  0  0  0
    8.9880   -4.6592   -9.6833 H   0  0  0  0  0
    9.3866   -2.9156   -8.0546 H   0  0  0  0  0
   -0.9948    0.2338   -1.8325 H   0  0  0  0  0
   -1.0660    1.5650    0.9628 H   0  0  0  0  0
   -3.0712   -1.0543    1.8787 H   0  0  0  0  0
    0.0966    1.3992   -3.2304 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
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 10 48  1  0  0  0
 11 12  1  0  0  0
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 14 15  2  0  0  0
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 18 19  1  0  0  0
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 19 24  1  0  0  0
 19 20  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 29 30  2  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
 31 36  1  0  0  0
 31 32  2  0  0  0
 31 68  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 33 35  1  0  0  0
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 36 38  1  0  0  0
 36 37  2  0  0  0
 38 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3121417

>  <PubChem CID>
76310810

>  <Formula>
C31H33N3O4

>  <Molecular Weight>
511.622000

>  <IUPAC Name>
(E)-but-2-enedioic acid;1-(2-ethylphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]indole

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=CC=CC=C1N2C=C(C3=CC=CC=C32)CN4CCN(CC4)C5=CC=CC=C5.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
CCC1=CC=CC=C1N2C=C(C3=CC=CC=C32)CN4CCN(CC4)C5=CC=CC=C5.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H29N3.C4H4O4/c1-2-22-10-6-8-14-26(22)30-21-23(25-13-7-9-15-27(25)30)20-28-16-18-29(19-17-28)24-11-4-3-5-12-24;5-3(6)1-2-4(7)8/h3-15,21H,2,16-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

>  <InChI Key>
AOKINOMXKGTXTL-WLHGVMLRSA-N

