
 CHEMBL233232

 68 71  0  0  0  0  0  0  0  0999 V2000
    1.7516    3.0676   -0.1167 C   0  0  0  0  0
    0.5560    2.1711   -0.4181 C   0  0  0  0  0
    0.9851    0.7342   -0.7179 C   0  0  0  0  0
    1.9138    0.1210    0.3490 C   0  0  0  0  0
    3.0605    1.0820    0.7051 C   0  0  0  0  0
    2.5923    2.5000    1.0200 C   0  0  0  0  0
    1.1497   -0.3317    1.5842 C   0  0  0  0  0
    1.3663   -1.4632    2.2932 C   0  0  0  0  0
    2.4658   -2.3781    1.9372 C   0  0  0  0  0
    2.2464   -3.4470    1.0599 C   0  0  0  0  0
    3.2808   -4.3383    0.7720 C   0  0  0  0  0
    4.5351   -4.1661    1.3576 C   0  0  0  0  0
    4.7610   -3.1007    2.2279 C   0  0  0  0  0
    3.7297   -2.2079    2.5179 C   0  0  0  0  0
    0.4758   -1.7544    3.4839 C   0  0  0  0  0
   -0.4231   -0.9950    3.8350 O   0  0  0  0  0
    0.7601   -2.9342    4.1397 N   0  0  0  0  0
    0.0428   -3.3845    5.3294 C   0  0  0  0  0
    0.1660   -4.9098    5.4618 C   0  0  0  0  0
   -0.0346   -5.3746    6.8977 C   0  0  0  0  0
    0.9185   -4.7533    7.8184 N   0  0  0  0  0
    1.5009   -3.4723    7.4100 C   0  0  0  0  0
    0.5183   -2.6443    6.5893 C   0  0  0  0  0
    1.1923   -5.4076    9.0168 C   0  0  0  0  0
    0.6572   -6.4778    9.3089 O   0  0  0  0  0
    2.1730   -4.7339    9.9646 C   0  0  0  0  0
    2.4407   -5.5869   11.2090 C   0  0  0  0  0
    3.3958   -4.9453   12.1834 C   0  0  0  0  0
    4.5384   -5.6164   12.6120 C   0  0  0  0  0
    5.4249   -5.1210   13.5064 N   0  0  0  0  0
    5.1572   -3.8998   14.0134 C   0  0  0  0  0
    4.0467   -3.1511   13.6649 C   0  0  0  0  0
    3.1530   -3.6861   12.7406 C   0  0  0  0  0
    2.3715    3.1679   -1.0166 H   0  0  0  0  0
    1.4053    4.0737    0.1447 H   0  0  0  0  0
    0.0077    2.5740   -1.2778 H   0  0  0  0  0
   -0.1363    2.1860    0.4315 H   0  0  0  0  0
    0.0947    0.1090   -0.8582 H   0  0  0  0  0
    1.5167    0.7315   -1.6791 H   0  0  0  0  0
    2.3645   -0.7615   -0.1215 H   0  0  0  0  0
    3.6415    0.6973    1.5511 H   0  0  0  0  0
    3.7527    1.1257   -0.1464 H   0  0  0  0  0
    2.0112    2.5057    1.9496 H   0  0  0  0  0
    3.4646    3.1426    1.1861 H   0  0  0  0  0
    0.3475    0.3311    1.9100 H   0  0  0  0  0
    1.2706   -3.5910    0.6007 H   0  0  0  0  0
    3.1090   -5.1678    0.0904 H   0  0  0  0  0
    5.3396   -4.8620    1.1323 H   0  0  0  0  0
    5.7404   -2.9649    2.6800 H   0  0  0  0  0
    3.9141   -1.3806    3.2003 H   0  0  0  0  0
    1.5596   -3.4757    3.8376 H   0  0  0  0  0
   -1.0131   -3.1274    5.1747 H   0  0  0  0  0
    1.1571   -5.2425    5.1243 H   0  0  0  0  0
   -0.5602   -5.3973    4.8002 H   0  0  0  0  0
   -1.0413   -5.1181    7.2483 H   0  0  0  0  0
    0.0612   -6.4652    6.9486 H   0  0  0  0  0
    1.8150   -2.8947    8.2821 H   0  0  0  0  0
    2.4005   -3.6973    6.8251 H   0  0  0  0  0
   -0.3577   -2.4362    7.2184 H   0  0  0  0  0
    0.9643   -1.6743    6.3426 H   0  0  0  0  0
    1.7405   -3.7734   10.2643 H   0  0  0  0  0
    3.1139   -4.5507    9.4333 H   0  0  0  0  0
    2.8344   -6.5623   10.8942 H   0  0  0  0  0
    1.5023   -5.7959   11.7385 H   0  0  0  0  0
    4.7829   -6.6094   12.2431 H   0  0  0  0  0
    5.8789   -3.5289   14.7354 H   0  0  0  0  0
    3.8757   -2.1772   14.1095 H   0  0  0  0  0
    2.2653   -3.1194   12.4732 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  8  2  0  0  0
  7 45  1  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 50  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 27 64  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL233232

>  <PubChem CID>
44430529

>  <Formula>
C28H35N3O2

>  <Molecular Weight>
445.607000

>  <IUPAC Name>
(E)-3-cyclohexyl-2-phenyl-N-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]prop-2-enamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C28H35N3O2/c32-27(14-13-23-10-7-17-29-21-23)31-18-15-25(16-19-31)30-28(33)26(24-11-5-2-6-12-24)20-22-8-3-1-4-9-22/h2,5-7,10-12,17,20-22,25H,1,3-4,8-9,13-16,18-19H2,(H,30,33)/b26-20+

>  <InChI Key>
CQJHTWQUBNDJEJ-LHLOQNFPSA-N

