
 CHEMBL232029

 70 73  0  0  0  0  0  0  0  0999 V2000
    2.7569   -3.7971   -3.0604 C   0  0  0  0  0
    3.2947   -4.3214   -1.7558 C   0  0  0  0  0
    4.0555   -5.5072   -1.8288 C   0  0  0  0  0
    4.6469   -6.0646   -0.6989 C   0  0  0  0  0
    4.4915   -5.4431    0.5305 C   0  0  0  0  0
    3.7511   -4.2631    0.6253 C   0  0  0  0  0
    3.1464   -3.6701   -0.5073 C   0  0  0  0  0
    2.4149   -2.3325   -0.2852 C   0  0  0  0  0
    3.0878   -1.1291   -1.0238 C   0  0  0  0  0
    2.3560    0.2165   -0.8094 C   0  0  0  0  0
    2.5056    0.7678    0.6051 C   0  0  0  0  0
    3.9731    0.9193    0.9865 C   0  0  0  0  0
    4.7472   -0.3803    0.7906 C   0  0  0  0  0
    4.5707   -0.9380   -0.6234 C   0  0  0  0  0
    0.9031   -2.4568   -0.5732 C   0  0  0  0  0
    0.3628   -2.0185   -1.5871 O   0  0  0  0  0
    0.1825   -3.0961    0.4204 N   0  0  0  0  0
   -1.2593   -3.3019    0.3103 C   0  0  0  0  0
   -1.6801   -4.5518    1.0861 C   0  0  0  0  0
   -3.1635   -4.5031    1.4127 C   0  0  0  0  0
   -3.4538   -3.3831    2.3074 N   0  0  0  0  0
   -2.6922   -2.1483    2.0999 C   0  0  0  0  0
   -2.0685   -2.0520    0.7073 C   0  0  0  0  0
   -4.3591   -3.5866    3.3444 C   0  0  0  0  0
   -4.9678   -4.6484    3.4772 O   0  0  0  0  0
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   -5.7438   -1.7654    6.4714 C   0  0  0  0  0
   -5.3692   -1.9320    7.8021 C   0  0  0  0  0
   -5.5724   -1.0114    8.7721 N   0  0  0  0  0
   -6.1909    0.1300    8.4043 C   0  0  0  0  0
   -6.6102    0.3944    7.1116 C   0  0  0  0  0
   -6.3842   -0.5702    6.1336 C   0  0  0  0  0
    2.6694   -4.6024   -3.7997 H   0  0  0  0  0
    3.4336   -3.0433   -3.4725 H   0  0  0  0  0
    1.7561   -3.3831   -2.9582 H   0  0  0  0  0
    4.1998   -6.0043   -2.7873 H   0  0  0  0  0
    5.2331   -6.9755   -0.7851 H   0  0  0  0  0
    4.9595   -5.8675    1.4150 H   0  0  0  0  0
    3.6743   -3.7908    1.6025 H   0  0  0  0  0
    2.4673   -2.1050    0.7881 H   0  0  0  0  0
    3.0617   -1.3228   -2.1008 H   0  0  0  0  0
    1.2936    0.1450   -1.0574 H   0  0  0  0  0
    2.7717    0.9494   -1.5141 H   0  0  0  0  0
    2.0105    1.7436    0.6685 H   0  0  0  0  0
    1.9989    0.1116    1.3217 H   0  0  0  0  0
    4.4267    1.7063    0.3708 H   0  0  0  0  0
    4.0528    1.2472    2.0288 H   0  0  0  0  0
    5.8113   -0.1993    0.9809 H   0  0  0  0  0
    4.4191   -1.1178    1.5315 H   0  0  0  0  0
    5.0330   -0.2367   -1.3309 H   0  0  0  0  0
    5.1341   -1.8714   -0.7218 H   0  0  0  0  0
    0.6704   -3.4160    1.2479 H   0  0  0  0  0
   -1.4642   -3.4844   -0.7532 H   0  0  0  0  0
   -1.1088   -4.6357    2.0201 H   0  0  0  0  0
   -1.4477   -5.4461    0.4963 H   0  0  0  0  0
   -3.7624   -4.3638    0.5045 H   0  0  0  0  0
   -3.4700   -5.4518    1.8645 H   0  0  0  0  0
   -3.3511   -1.2893    2.2629 H   0  0  0  0  0
   -1.9110   -2.1146    2.8679 H   0  0  0  0  0
   -2.8895   -1.9399   -0.0150 H   0  0  0  0  0
   -1.4664   -1.1394    0.6297 H   0  0  0  0  0
   -4.9998   -1.5927    3.7691 H   0  0  0  0  0
   -3.6021   -2.1342    4.7318 H   0  0  0  0  0
   -5.1009   -3.7401    5.9579 H   0  0  0  0  0
   -6.4840   -3.1609    5.0539 H   0  0  0  0  0
   -4.8847   -2.8435    8.1436 H   0  0  0  0  0
   -6.3506    0.8484    9.2030 H   0  0  0  0  0
   -7.1091    1.3268    6.8731 H   0  0  0  0  0
   -6.7224   -0.3895    5.1167 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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 10 44  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 12 48  1  0  0  0
 13 14  1  0  0  0
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 13 50  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 26 64  1  0  0  0
 27 28  1  0  0  0
 27 65  1  0  0  0
 27 66  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 67  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 32 33  2  0  0  0
 32 69  1  0  0  0
 33 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL232029

>  <PubChem CID>
44430536

>  <Formula>
C28H37N3O2

>  <Molecular Weight>
447.623000

>  <IUPAC Name>
2-cyclohexyl-2-(2-methylphenyl)-N-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1C(C2CCCCC2)C(=O)NC3CCN(CC3)C(=O)CCC4=CN=CC=C4

>  <Isomeric SMILES>
CC1=CC=CC=C1C(C2CCCCC2)C(=O)NC3CCN(CC3)C(=O)CCC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H37N3O2/c1-21-8-5-6-12-25(21)27(23-10-3-2-4-11-23)28(33)30-24-15-18-31(19-16-24)26(32)14-13-22-9-7-17-29-20-22/h5-9,12,17,20,23-24,27H,2-4,10-11,13-16,18-19H2,1H3,(H,30,33)

>  <InChI Key>
CGPXBIDWYHMTGS-UHFFFAOYSA-N

