
 CHEMBL3182491

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.9668   -1.3754    0.2114 C   0  0  0  0  0
    2.3026   -0.1282    0.3692 O   0  0  0  0  0
    3.0445    0.9994    0.1488 C   0  0  0  0  0
    2.3334    2.1971    0.2623 C   0  0  0  0  0
    2.9664    3.4248    0.0512 C   0  0  0  0  0
    4.3213    3.4605   -0.2755 C   0  0  0  0  0
    5.0397    2.2687   -0.3799 C   0  0  0  0  0
    4.4032    1.0394   -0.1684 C   0  0  0  0  0
    4.9655    4.7128   -0.5283 C   0  0  0  0  0
    5.4909    5.7634   -0.7735 C   0  0  0  0  0
    6.0996    7.0173   -1.0976 C   0  0  0  0  0
    5.3027    8.1387   -1.3308 C   0  0  0  0  0
    5.8904    9.3625   -1.6751 C   0  0  0  0  0
    7.2832    9.4786   -1.7311 C   0  0  0  0  0
    8.0770    8.3417   -1.5295 C   0  0  0  0  0
    7.4869    7.1128   -1.2125 C   0  0  0  0  0
    7.9693   10.7449   -2.1022 C   0  0  0  0  0
    8.9043   10.6493   -2.8976 O   0  0  0  0  0
    7.5708   11.9729   -1.5615 N   0  0  0  0  0
    8.3622   13.1490   -1.9312 C   0  0  0  0  0
    7.5127   14.4147   -2.0285 C   0  0  0  0  0
    6.6424   14.6122   -0.7894 C   0  0  0  0  0
    5.7970   13.3616   -0.4740 C   0  0  0  0  0
    6.7486   12.1442   -0.3578 C   0  0  0  0  0
    4.7055   13.0755   -1.5414 C   0  0  0  0  0
    3.7476   14.2135   -1.7773 C   0  0  0  0  0
    3.7224   14.9624   -2.8918 C   0  0  0  0  0
    5.1375   13.5472    0.7886 O   0  0  0  0  0
    2.2366   -2.1689    0.3972 H   0  0  0  0  0
    3.7736   -1.4871    0.9431 H   0  0  0  0  0
    3.3395   -1.4989   -0.8110 H   0  0  0  0  0
    1.2751    2.1731    0.5106 H   0  0  0  0  0
    2.3926    4.3444    0.1363 H   0  0  0  0  0
    6.0973    2.2855   -0.6339 H   0  0  0  0  0
    4.9961    0.1362   -0.2632 H   0  0  0  0  0
    4.2182    8.0667   -1.2641 H   0  0  0  0  0
    5.2520   10.2064   -1.9063 H   0  0  0  0  0
    9.1578    8.4060   -1.6344 H   0  0  0  0  0
    8.1165    6.2389   -1.0681 H   0  0  0  0  0
    8.8752   12.9915   -2.8858 H   0  0  0  0  0
    9.1367   13.2705   -1.1639 H   0  0  0  0  0
    8.1650   15.2848   -2.1640 H   0  0  0  0  0
    6.8790   14.3567   -2.9206 H   0  0  0  0  0
    7.2896   14.8389    0.0688 H   0  0  0  0  0
    6.0093   15.4993   -0.9052 H   0  0  0  0  0
    7.4424   12.2964    0.4811 H   0  0  0  0  0
    6.1910   11.2481   -0.0848 H   0  0  0  0  0
    4.0992   12.2210   -1.2118 H   0  0  0  0  0
    5.1629   12.7782   -2.4926 H   0  0  0  0  0
    3.0336   14.4171   -0.9829 H   0  0  0  0  0
    4.4199   14.7989   -3.7050 H   0  0  0  0  0
    3.0030   15.7664   -3.0007 H   0  0  0  0  0
    5.7842   13.8946    1.4263 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 10  3  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
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 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3182491

>  <PubChem CID>
66577119

>  <Formula>
C24H25NO3

>  <Molecular Weight>
375.468000

>  <IUPAC Name>
(3-hydroxy-3-prop-2-enylpiperidin-1-yl)-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCCC(C3)(CC=C)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCCC(C3)(CC=C)O

>  <InChI Std. ID>
InChI=1S/C24H25NO3/c1-3-15-24(27)16-4-17-25(18-24)23(26)21-11-7-19(8-12-21)5-6-20-9-13-22(28-2)14-10-20/h3,7-14,27H,1,4,15-18H2,2H3

>  <InChI Key>
BUHNJUNSVVBFTK-UHFFFAOYSA-N

