
 CHEMBL3975469

 66 68  0  0  0  0  0  0  0  0999 V2000
    0.2608    1.1597   -2.6305 C   0  0  0  0  0
    0.4068    2.6832   -2.6605 C   0  0  0  0  0
   -0.9289    3.3997   -2.5440 C   0  0  0  0  0
   -1.3362    4.2887   -3.5522 C   0  0  0  0  0
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    1.4037    3.1264   -1.5755 C   0  0  0  0  0
    1.1816    2.9429   -0.3814 O   0  0  0  0  0
    2.5573    3.6803   -2.1114 N   0  0  0  0  0
    3.6995    4.1266   -1.4163 C   0  0  0  0  0
    3.7750    4.2669   -0.0321 C   0  0  0  0  0
    4.9768    4.6523    0.5710 C   0  0  0  0  0
    6.1163    4.8808   -0.2028 C   0  0  0  0  0
    6.0563    4.7639   -1.5958 C   0  0  0  0  0
    4.8317    4.4151   -2.1898 C   0  0  0  0  0
    7.2951    4.9416   -2.4536 C   0  0  0  0  0
    8.1299    3.7264   -2.5523 N   0  0  0  0  0
    9.3752    4.0278   -3.2766 C   0  0  0  0  0
   10.3312    2.8310   -3.2538 C   0  0  0  0  0
    9.6864    1.5283   -3.7345 C   0  0  0  0  0
    8.2680    1.3506   -3.1940 C   0  0  0  0  0
    7.4331    2.6274   -3.2392 C   0  0  0  0  0
    9.7351    1.3969   -5.2571 C   0  0  0  0  0
    8.7802    1.6575   -5.9810 O   0  0  0  0  0
   10.9608    0.9510   -5.7173 N   0  0  0  0  0
   11.2380    0.5109   -7.0953 C   0  0  0  0  0
   10.3735   -0.7084   -7.4561 C   0  0  0  0  0
   11.0074    1.6402   -8.1099 C   0  0  0  0  0
   12.7192    0.0919   -7.1692 C   0  0  0  0  0
    1.2357    0.6774   -2.7644 H   0  0  0  0  0
   -0.4006    0.8150   -3.4331 H   0  0  0  0  0
   -0.1493    0.8008   -1.6804 H   0  0  0  0  0
    0.8294    2.9256   -3.6446 H   0  0  0  0  0
   -0.7050    4.4728   -4.4189 H   0  0  0  0  0
   -2.8651    5.6352   -4.2524 H   0  0  0  0  0
   -3.6404    3.6968   -0.4901 H   0  0  0  0  0
   -1.4798    2.5334   -0.6321 H   0  0  0  0  0
    2.6419    3.6794   -3.1190 H   0  0  0  0  0
    2.9167    4.0825    0.6072 H   0  0  0  0  0
    5.0243    4.7545    1.6527 H   0  0  0  0  0
    7.0518    5.1397    0.2869 H   0  0  0  0  0
    4.7929    4.3103   -3.2716 H   0  0  0  0  0
    7.8842    5.7507   -2.0000 H   0  0  0  0  0
    7.0056    5.3041   -3.4490 H   0  0  0  0  0
    9.8888    4.8708   -2.7974 H   0  0  0  0  0
    9.1675    4.3252   -4.3129 H   0  0  0  0  0
   11.2197    3.0720   -3.8497 H   0  0  0  0  0
   10.6774    2.6855   -2.2220 H   0  0  0  0  0
   10.2788    0.6899   -3.3415 H   0  0  0  0  0
    7.7431    0.5562   -3.7390 H   0  0  0  0  0
    8.3335    1.0169   -2.1497 H   0  0  0  0  0
    7.1884    2.9002   -4.2733 H   0  0  0  0  0
    6.4899    2.3873   -2.7391 H   0  0  0  0  0
   11.6356    0.6764   -5.0146 H   0  0  0  0  0
   10.5335   -1.5281   -6.7458 H   0  0  0  0  0
   10.6131   -1.0819   -8.4583 H   0  0  0  0  0
    9.3051   -0.4694   -7.4412 H   0  0  0  0  0
   11.5814    2.5339   -7.8408 H   0  0  0  0  0
    9.9543    1.9306   -8.1712 H   0  0  0  0  0
   11.3161    1.3331   -9.1162 H   0  0  0  0  0
   13.3794    0.9292   -6.9151 H   0  0  0  0  0
   12.9884   -0.2590   -8.1718 H   0  0  0  0  0
   12.9364   -0.7183   -6.4627 H   0  0  0  0  0
  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 10  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
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 12 13  1  0  0  0
 12 41  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
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 24 54  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
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 32 64  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3975469

>  <PubChem CID>
122504786

>  <Formula>
C26H34ClN3O2

>  <Molecular Weight>
456.027000

>  <IUPAC Name>
N-tert-butyl-1-[[3-[2-(4-chlorophenyl)propanoylamino]phenyl]methyl]piperidine-4-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=CC(=C2)CN3CCC(CC3)C(=O)NC(C)(C)C

>  <Isomeric SMILES>
CC(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=CC(=C2)CN3CCC(CC3)C(=O)NC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C26H34ClN3O2/c1-18(20-8-10-22(27)11-9-20)24(31)28-23-7-5-6-19(16-23)17-30-14-12-21(13-15-30)25(32)29-26(2,3)4/h5-11,16,18,21H,12-15,17H2,1-4H3,(H,28,31)(H,29,32)

>  <InChI Key>
CHZWBIMIJNARHT-UHFFFAOYSA-N

