
 CHEMBL234522

 67 70  0  0  0  0  0  0  0  0999 V2000
   -2.2175    1.2966    0.1392 C   0  0  0  0  0
   -2.8778    1.2394    1.5114 C   0  0  0  0  0
   -3.6569   -0.0616    1.7007 C   0  0  0  0  0
   -2.7971   -1.3299    1.4902 C   0  0  0  0  0
   -2.1171   -1.2251    0.1017 C   0  0  0  0  0
   -1.3413    0.0748   -0.1054 C   0  0  0  0  0
   -1.7776   -1.6213    2.6412 C   0  0  0  0  0
   -2.4267   -1.5859    4.0272 C   0  0  0  0  0
   -3.1771   -2.6713    4.5089 C   0  0  0  0  0
   -3.7493   -2.6318    5.7814 C   0  0  0  0  0
   -3.6027   -1.4991    6.5787 C   0  0  0  0  0
   -2.8771   -0.4076    6.1076 C   0  0  0  0  0
   -2.2846   -0.4529    4.8441 C   0  0  0  0  0
   -1.0657   -2.9846    2.4421 C   0  0  0  0  0
   -1.4162   -3.8246    1.6162 O   0  0  0  0  0
    0.0006   -3.1991    3.2998 N   0  0  0  0  0
    0.7174   -4.4687    3.3087 C   0  0  0  0  0
    2.1095   -4.2902    3.9260 C   0  0  0  0  0
    2.8472   -5.6242    3.9669 C   0  0  0  0  0
    2.0476   -6.6120    4.6868 N   0  0  0  0  0
    0.7296   -6.8638    4.1042 C   0  0  0  0  0
   -0.0734   -5.5644    4.0445 C   0  0  0  0  0
    2.4903   -7.0683    5.9204 C   0  0  0  0  0
    3.5628   -6.6985    6.4029 O   0  0  0  0  0
    1.5987   -8.0470    6.6642 C   0  0  0  0  0
    2.2269   -8.4700    7.9936 C   0  0  0  0  0
    1.3416   -9.4107    8.7647 C   0  0  0  0  0
    1.4231  -10.7893    8.5832 C   0  0  0  0  0
    0.6534  -11.6882    9.2348 N   0  0  0  0  0
   -0.2380  -11.1889   10.1142 C   0  0  0  0  0
   -0.4040   -9.8387   10.3677 C   0  0  0  0  0
    0.3976   -8.9345    9.6779 C   0  0  0  0  0
   -1.0095  -12.0615   10.7782 F   0  0  0  0  0
   -2.9922    1.3512   -0.6363 H   0  0  0  0  0
   -1.6171    2.2093    0.0522 H   0  0  0  0  0
   -3.5578    2.0920    1.6227 H   0  0  0  0  0
   -2.1130    1.3418    2.2885 H   0  0  0  0  0
   -4.1434   -0.0635    2.6808 H   0  0  0  0  0
   -4.4770   -0.0782    0.9699 H   0  0  0  0  0
   -3.4927   -2.1798    1.4466 H   0  0  0  0  0
   -1.4473   -2.0690   -0.0856 H   0  0  0  0  0
   -2.8976   -1.2876   -0.6685 H   0  0  0  0  0
   -0.4715    0.1048    0.5606 H   0  0  0  0  0
   -0.9525    0.1075   -1.1300 H   0  0  0  0  0
   -0.9830   -0.8637    2.6138 H   0  0  0  0  0
   -3.3174   -3.5630    3.8992 H   0  0  0  0  0
   -4.3156   -3.4845    6.1477 H   0  0  0  0  0
   -4.0604   -1.4646    7.5639 H   0  0  0  0  0
   -2.7776    0.4832    6.7229 H   0  0  0  0  0
   -1.7260    0.4136    4.4973 H   0  0  0  0  0
    0.0476   -2.6163    4.1289 H   0  0  0  0  0
    0.8397   -4.7788    2.2622 H   0  0  0  0  0
    2.0150   -3.8898    4.9442 H   0  0  0  0  0
    2.6889   -3.5602    3.3492 H   0  0  0  0  0
    3.0126   -6.0048    2.9519 H   0  0  0  0  0
    3.8306   -5.4902    4.4268 H   0  0  0  0  0
    0.8875   -7.2609    3.0937 H   0  0  0  0  0
    0.1735   -7.6198    4.6621 H   0  0  0  0  0
   -1.0321   -5.7506    3.5462 H   0  0  0  0  0
   -0.3072   -5.2306    5.0638 H   0  0  0  0  0
    1.4411   -8.9280    6.0312 H   0  0  0  0  0
    0.6317   -7.5666    6.8524 H   0  0  0  0  0
    2.4385   -7.5879    8.6123 H   0  0  0  0  0
    3.2003   -8.9473    7.8197 H   0  0  0  0  0
    2.1360  -11.2250    7.8870 H   0  0  0  0  0
   -1.1413   -9.5090   11.0890 H   0  0  0  0  0
    0.2887   -7.8684    9.8604 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  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  7  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 49  1  0  0  0
 13 50  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
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 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 26 64  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL234522

>  <PubChem CID>
44430555

>  <Formula>
C27H34FN3O2

>  <Molecular Weight>
451.586000

>  <IUPAC Name>
2-cyclohexyl-N-[1-[3-(6-fluoropyridin-3-yl)propanoyl]piperidin-4-yl]-2-phenylacetamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NC3CCN(CC3)C(=O)CCC4=CN=C(C=C4)F

>  <Isomeric SMILES>
C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NC3CCN(CC3)C(=O)CCC4=CN=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C27H34FN3O2/c28-24-13-11-20(19-29-24)12-14-25(32)31-17-15-23(16-18-31)30-27(33)26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1,3-4,7-8,11,13,19,22-23,26H,2,5-6,9-10,12,14-18H2,(H,30,33)

>  <InChI Key>
IFFJKARLWFETLS-UHFFFAOYSA-N

