
 CHEMBL491930

 50 54  0  0  0  0  0  0  0  0999 V2000
   -0.9563   -0.6665    0.7764 C   0  0  0  0  0
   -2.3782   -1.1948    0.6301 C   0  0  0  0  0
   -3.1169   -0.3754   -0.3231 N   0  0  0  0  0
   -2.5661   -0.4267   -1.6759 C   0  0  0  0  0
   -1.1332    0.1174   -1.6663 C   0  0  0  0  0
   -0.2685   -0.5746   -0.5951 C   0  0  0  0  0
    1.0891    0.0248   -0.4669 C   0  0  0  0  0
    1.4752    1.3167   -0.1420 C   0  0  0  0  0
    2.8412    1.5942   -0.0283 C   0  0  0  0  0
    3.7984    0.5859   -0.2314 C   0  0  0  0  0
    3.3994   -0.7095   -0.5635 C   0  0  0  0  0
    2.0414   -0.9519   -0.6789 C   0  0  0  0  0
    1.3716   -2.1980   -1.0228 C   0  0  0  0  0
    1.8970   -3.2641   -1.2695 O   0  0  0  0  0
    0.0297   -1.9286   -1.0363 O   0  0  0  0  0
   -3.7052    0.7867    0.1770 C   0  0  0  0  0
   -3.5061    1.1667    1.3279 O   0  0  0  0  0
   -4.5255    1.4314   -0.7103 N   0  0  0  0  0
   -5.1661    2.6416   -0.4193 C   0  0  0  0  0
   -6.3677    2.8210   -1.0066 N   0  0  0  0  0
   -7.0187    3.9671   -0.6644 C   0  0  0  0  0
   -6.4913    4.9380    0.1882 C   0  0  0  0  0
   -5.2486    4.7828    0.7066 N   0  0  0  0  0
   -4.6151    3.6211    0.4041 C   0  0  0  0  0
   -7.2165    6.1524    0.5940 C   0  0  0  0  0
   -6.5385    7.3770    0.7381 C   0  0  0  0  0
   -7.2069    8.5363    1.1408 C   0  0  0  0  0
   -8.5697    8.4920    1.4183 C   0  0  0  0  0
   -9.2623    7.2907    1.2950 C   0  0  0  0  0
   -8.5924    6.1328    0.8864 C   0  0  0  0  0
   -0.4028   -1.3344    1.4485 H   0  0  0  0  0
   -0.9791    0.3221    1.2514 H   0  0  0  0  0
   -2.3821   -2.2287    0.2667 H   0  0  0  0  0
   -2.8863   -1.1902    1.6009 H   0  0  0  0  0
   -3.1758    0.1569   -2.3720 H   0  0  0  0  0
   -2.5859   -1.4695   -2.0116 H   0  0  0  0  0
   -0.6973   -0.0212   -2.6637 H   0  0  0  0  0
   -1.1705    1.1974   -1.4752 H   0  0  0  0  0
    0.7422    2.0989    0.0356 H   0  0  0  0  0
    3.1678    2.6000    0.2297 H   0  0  0  0  0
    4.8560    0.8177   -0.1268 H   0  0  0  0  0
    4.1239   -1.5013   -0.7230 H   0  0  0  0  0
   -5.0475    0.8419   -1.3419 H   0  0  0  0  0
   -8.0015    4.0810   -1.1104 H   0  0  0  0  0
   -3.6309    3.5170    0.8453 H   0  0  0  0  0
   -5.4686    7.4284    0.5396 H   0  0  0  0  0
   -6.6581    9.4686    1.2457 H   0  0  0  0  0
   -9.0889    9.3906    1.7416 H   0  0  0  0  0
  -10.3231    7.2498    1.5295 H   0  0  0  0  0
   -9.1575    5.2046    0.8307 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 29 30  2  0  0  0
 29 49  1  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL491930

>  <PubChem CID>
9887225

>  <Formula>
C23H20N4O3

>  <Molecular Weight>
400.438000

>  <IUPAC Name>
3-oxo-N-(5-phenylpyrazin-2-yl)spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC12C3=CC=CC=C3C(=O)O2)C(=O)NC4=NC=C(N=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCC12C3=CC=CC=C3C(=O)O2)C(=O)NC4=NC=C(N=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C23H20N4O3/c28-21-17-8-4-5-9-18(17)23(30-21)10-12-27(13-11-23)22(29)26-20-15-24-19(14-25-20)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2,(H,25,26,29)

>  <InChI Key>
MKVJQAZEXGSAIT-UHFFFAOYSA-N

