
 CHEMBL3182249

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.1562   -0.4657    1.4276 C   0  0  0  0  0
    2.3110   -0.3969    0.5986 O   0  0  0  0  0
    2.8410    0.8503    0.4122 C   0  0  0  0  0
    2.1528    2.0539    0.5686 C   0  0  0  0  0
    2.8070    3.2696    0.3407 C   0  0  0  0  0
    4.1484    3.2871   -0.0476 C   0  0  0  0  0
    4.8347    2.0852   -0.2176 C   0  0  0  0  0
    4.1775    0.8716    0.0049 C   0  0  0  0  0
    4.8029    4.5382   -0.2806 C   0  0  0  0  0
    5.3131    5.6058   -0.4807 C   0  0  0  0  0
    5.8779    6.8969   -0.7304 C   0  0  0  0  0
    5.0891    7.8971   -1.3060 C   0  0  0  0  0
    5.6324    9.1591   -1.5592 C   0  0  0  0  0
    6.9700    9.4206   -1.2431 C   0  0  0  0  0
    7.7487    8.4305   -0.6305 C   0  0  0  0  0
    7.2063    7.1643   -0.3899 C   0  0  0  0  0
    7.5076   10.7825   -1.4918 C   0  0  0  0  0
    6.8032   11.7359   -1.1641 O   0  0  0  0  0
    8.7842   10.9291   -2.0488 N   0  0  0  0  0
    9.2632   12.2901   -2.2718 C   0  0  0  0  0
    8.9516   12.7465   -3.6989 C   0  0  0  0  0
    9.5107   11.7603   -4.7310 C   0  0  0  0  0
    9.0618   10.3190   -4.4518 C   0  0  0  0  0
    9.3590    9.9458   -2.9791 C   0  0  0  0  0
    9.7741    9.4279   -5.3290 O   0  0  0  0  0
    8.7788    8.5138   -5.7902 C   0  0  0  0  0
    7.5393    9.3622   -5.8497 C   0  0  0  0  0
    7.6472   10.1913   -4.6953 O   0  0  0  0  0
    0.9351   -1.5227    1.6047 H   0  0  0  0  0
    0.2857   -0.0240    0.9327 H   0  0  0  0  0
    1.3389    0.0050    2.3998 H   0  0  0  0  0
    1.1060    2.0809    0.8515 H   0  0  0  0  0
    2.2599    4.2015    0.4640 H   0  0  0  0  0
    5.8776    2.0808   -0.5236 H   0  0  0  0  0
    4.7130   -0.0649   -0.1307 H   0  0  0  0  0
    4.0476    7.7039   -1.5533 H   0  0  0  0  0
    5.0139    9.9398   -1.9972 H   0  0  0  0  0
    8.7737    8.6419   -0.3371 H   0  0  0  0  0
    7.8215    6.3959    0.0728 H   0  0  0  0  0
   10.3460   12.2922   -2.0996 H   0  0  0  0  0
    8.8176   12.9819   -1.5491 H   0  0  0  0  0
    9.3784   13.7409   -3.8708 H   0  0  0  0  0
    7.8664   12.8331   -3.8314 H   0  0  0  0  0
    9.1896   12.0674   -5.7336 H   0  0  0  0  0
   10.6073   11.8106   -4.7291 H   0  0  0  0  0
    8.9815    8.9403   -2.7892 H   0  0  0  0  0
   10.4418    9.9149   -2.8053 H   0  0  0  0  0
    9.0605    8.0867   -6.7554 H   0  0  0  0  0
    8.6832    7.7099   -5.0518 H   0  0  0  0  0
    7.5364   10.0097   -6.7328 H   0  0  0  0  0
    6.6138    8.7819   -5.8221 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 20  1  0  0  0
 19 24  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
 26 27  1  0  0  0
 26 48  1  0  0  0
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 27 28  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3182249

>  <PubChem CID>
60210808

>  <Formula>
C23H23NO4

>  <Molecular Weight>
377.440000

>  <IUPAC Name>
1,4-dioxa-9-azaspiro[4.5]decan-9-yl-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCCC4(C3)OCCO4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCCC4(C3)OCCO4

>  <InChI Std. ID>
InChI=1S/C23H23NO4/c1-26-21-11-7-19(8-12-21)4-3-18-5-9-20(10-6-18)22(25)24-14-2-13-23(17-24)27-15-16-28-23/h5-12H,2,13-17H2,1H3

>  <InChI Key>
ASYGBBXXRMDBMG-UHFFFAOYSA-N

