
 CHEMBL2385873

 51 54  0  0  0  0  0  0  0  0999 V2000
   -0.5741   -4.0727   -0.8062 C   0  0  0  0  0
   -0.0513   -5.5115   -0.8286 C   0  0  0  0  0
    1.4228   -5.5715   -1.2649 C   0  0  0  0  0
    2.2775   -4.6072   -0.4243 C   0  0  0  0  0
    1.7088   -3.2558   -0.4622 N   0  0  0  0  0
    0.3366   -3.1775    0.0315 C   0  0  0  0  0
    2.1521   -2.2290   -1.3012 C   0  0  0  0  0
    1.4376   -1.2822   -1.6303 O   0  0  0  0  0
    3.5335   -2.2489   -1.8440 C   0  0  0  0  0
    3.7192   -1.8915   -3.1848 C   0  0  0  0  0
    5.0040   -1.8607   -3.7293 C   0  0  0  0  0
    6.1088   -2.1795   -2.9352 C   0  0  0  0  0
    5.9305   -2.5094   -1.5897 C   0  0  0  0  0
    4.6448   -2.5249   -1.0382 C   0  0  0  0  0
    7.4183   -2.1291   -3.5065 C   0  0  0  0  0
    8.4889   -2.0318   -4.0416 C   0  0  0  0  0
    9.7212   -1.8412   -4.7415 C   0  0  0  0  0
   10.1328   -0.5444   -5.0601 C   0  0  0  0  0
   11.3064   -0.3470   -5.7836 C   0  0  0  0  0
   12.0591   -1.4454   -6.2119 C   0  0  0  0  0
   11.6648   -2.7385   -5.8714 C   0  0  0  0  0
   10.4920   -2.9379   -5.1374 C   0  0  0  0  0
   13.1952   -1.3243   -6.9708 O   0  0  0  0  0
   13.2861   -0.0212   -7.5598 C   0  0  0  0  0
   12.9972    1.0533   -6.5248 C   0  0  0  0  0
   11.6482    0.9532   -6.0557 O   0  0  0  0  0
    1.9571   -7.0011   -1.1648 C   0  0  0  0  0
    3.2986   -7.0694   -1.6291 O   0  0  0  0  0
   -0.6235   -3.6919   -1.8339 H   0  0  0  0  0
   -1.5921   -4.0536   -0.4023 H   0  0  0  0  0
   -0.6677   -6.1135   -1.5065 H   0  0  0  0  0
   -0.1602   -5.9467    0.1731 H   0  0  0  0  0
    1.4896   -5.2457   -2.3122 H   0  0  0  0  0
    2.3000   -4.9214    0.6264 H   0  0  0  0  0
    3.3021   -4.6236   -0.7930 H   0  0  0  0  0
    0.3392   -3.5048    1.0778 H   0  0  0  0  0
   -0.0309   -2.1462    0.0151 H   0  0  0  0  0
    2.8642   -1.6229   -3.8020 H   0  0  0  0  0
    5.1377   -1.5738   -4.7701 H   0  0  0  0  0
    6.7876   -2.7413   -0.9615 H   0  0  0  0  0
    4.5176   -2.7475    0.0180 H   0  0  0  0  0
    9.5422    0.3140   -4.7507 H   0  0  0  0  0
   12.2572   -3.5898   -6.1950 H   0  0  0  0  0
   10.1786   -3.9499   -4.8925 H   0  0  0  0  0
   14.3000    0.0953   -7.9546 H   0  0  0  0  0
   12.5834    0.0321   -8.4011 H   0  0  0  0  0
   13.1207    2.0473   -6.9658 H   0  0  0  0  0
   13.6722    0.9740   -5.6638 H   0  0  0  0  0
    1.3524   -7.6921   -1.7613 H   0  0  0  0  0
    1.9439   -7.3530   -0.1277 H   0  0  0  0  0
    3.2933   -6.8660   -2.5810 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 26  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2385873

>  <PubChem CID>
71734228

>  <Formula>
C23H23NO4

>  <Molecular Weight>
377.440000

>  <IUPAC Name>
[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethynyl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(CN(C1)C(=O)C2=CC=C(C=C2)C#CC3=CC4=C(C=C3)OCCO4)CO

>  <Isomeric SMILES>
C1C[C@H](CN(C1)C(=O)C2=CC=C(C=C2)C#CC3=CC4=C(C=C3)OCCO4)CO

>  <InChI Std. ID>
InChI=1S/C23H23NO4/c25-16-19-2-1-11-24(15-19)23(26)20-8-5-17(6-9-20)3-4-18-7-10-21-22(14-18)28-13-12-27-21/h5-10,14,19,25H,1-2,11-13,15-16H2/t19-/m1/s1

>  <InChI Key>
DQQLMLYYHRYJSJ-LJQANCHMSA-N

