
 CHEMBL430122

 67 71  0  0  0  0  0  0  0  0999 V2000
   10.0765    2.6376   -3.0308 C   0  0  0  0  0
    9.8399    2.2221   -4.4116 N   0  0  0  0  0
    9.7609    0.7481   -4.5262 C   0  0  0  0  0
    8.4615    0.0997   -3.9875 C   0  0  0  0  0
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    7.2748    2.2064   -4.3999 C   0  0  0  0  0
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    6.0875    0.0145   -4.3389 C   0  0  0  0  0
    5.0515    0.3823   -3.4505 C   0  0  0  0  0
    3.9744   -0.4912   -3.2301 C   0  0  0  0  0
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    4.8634   -3.3203   -5.4720 N   0  0  0  0  0
    4.2599   -4.4901   -5.0518 C   0  0  0  0  0
    3.7900   -4.6848   -3.9320 O   0  0  0  0  0
    4.3429   -5.4983   -6.0220 N   0  0  0  0  0
    3.9570   -5.2328   -7.4065 C   0  0  0  0  0
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    4.8971   -7.8386   -6.4538 C   0  0  0  0  0
    4.1084   -6.8665   -5.5851 C   0  0  0  0  0
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    1.3077   -9.0702   -8.8829 N   0  0  0  0  0
    2.1018  -10.1432   -9.2105 C   0  0  0  0  0
    3.4143   -9.7829   -8.9091 C   0  0  0  0  0
    4.4383  -10.7269   -9.1386 C   0  0  0  0  0
    4.1161  -11.9857   -9.6657 C   0  0  0  0  0
    2.7909  -12.3087   -9.9654 C   0  0  0  0  0
    1.7575  -11.3925   -9.7413 C   0  0  0  0  0
    5.1585  -12.9420   -9.8958 C   0  0  0  0  0
    6.0050  -13.7143  -10.0814 N   0  0  0  0  0
    5.0950    1.6192   -2.8570 O   0  0  0  0  0
    4.6034    1.6905   -1.5237 C   0  0  0  0  0
   10.1642    3.7281   -2.9705 H   0  0  0  0  0
   11.0285    2.2308   -2.6712 H   0  0  0  0  0
    9.2911    2.3202   -2.3378 H   0  0  0  0  0
   10.6284    0.2862   -4.0385 H   0  0  0  0  0
    9.8527    0.4961   -5.5911 H   0  0  0  0  0
    8.5047   -0.9704   -4.2239 H   0  0  0  0  0
    8.4183    0.1902   -2.8944 H   0  0  0  0  0
    6.4325    2.6627   -4.9329 H   0  0  0  0  0
    7.2061    2.4663   -3.3381 H   0  0  0  0  0
    8.6054    2.6680   -6.0442 H   0  0  0  0  0
    8.5917    3.8959   -4.7972 H   0  0  0  0  0
    3.1522   -0.2234   -2.5753 H   0  0  0  0  0
    3.0603   -2.3808   -3.6681 H   0  0  0  0  0
    6.7261   -1.4951   -5.7318 H   0  0  0  0  0
    5.5795   -3.4619   -6.1689 H   0  0  0  0  0
    4.1795   -4.1990   -7.6898 H   0  0  0  0  0
    2.8671   -5.3293   -7.4602 H   0  0  0  0  0
    4.2162   -6.0601   -9.3869 H   0  0  0  0  0
    5.6927   -5.8795   -8.4531 H   0  0  0  0  0
    5.4623   -8.1280   -8.4836 H   0  0  0  0  0
    4.7010   -8.8680   -6.1306 H   0  0  0  0  0
    5.9674   -7.6563   -6.2859 H   0  0  0  0  0
    3.0312   -7.0634   -5.6232 H   0  0  0  0  0
    4.4279   -6.9804   -4.5430 H   0  0  0  0  0
    1.5950   -7.1284   -8.0725 H   0  0  0  0  0
    0.3024   -9.0475   -8.9868 H   0  0  0  0  0
    5.4711  -10.4781   -8.9075 H   0  0  0  0  0
    2.5462  -13.2872  -10.3766 H   0  0  0  0  0
    0.7278  -11.6501   -9.9700 H   0  0  0  0  0
    4.8697    2.6756   -1.1275 H   0  0  0  0  0
    5.0725    0.9316   -0.8884 H   0  0  0  0  0
    3.5123    1.6170   -1.4952 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
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 17 18  1  0  0  0
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 24 25  1  0  0  0
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 29 32  1  0  0  0
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 30 63  1  0  0  0
 31 64  1  0  0  0
 32 33  3  0  0  0
 34 35  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL430122

>  <PubChem CID>
10838188

>  <Formula>
C27H32N6O2

>  <Molecular Weight>
472.593000

>  <IUPAC Name>
4-(5-cyano-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NC(=O)N3CCC(CC3)C4=CNC5=C4C=C(C=C5)C#N)OC

>  <Isomeric SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NC(=O)N3CCC(CC3)C4=CNC5=C4C=C(C=C5)C#N)OC

>  <InChI Std. ID>
InChI=1S/C27H32N6O2/c1-31-11-13-32(14-12-31)25-16-21(4-6-26(25)35-2)30-27(34)33-9-7-20(8-10-33)23-18-29-24-5-3-19(17-28)15-22(23)24/h3-6,15-16,18,20,29H,7-14H2,1-2H3,(H,30,34)

>  <InChI Key>
GJIIWFJJJBJFMX-UHFFFAOYSA-N

