
 CHEMBL235154

 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.9088    0.7015    0.1290 C   0  0  0  0  0
   -0.4337    0.4898    0.0296 C   0  0  0  0  0
   -0.1419   -0.8595    0.1905 C   0  0  0  0  0
   -1.4034   -1.6300    0.3909 C   0  0  0  0  0
   -2.5149   -0.6458    0.2971 N   0  0  0  0  0
   -3.3795   -0.7273    1.4843 C   0  0  0  0  0
   -4.6654    0.1043    1.3494 C   0  0  0  0  0
   -5.5155   -0.0112    2.5929 C   0  0  0  0  0
   -5.3225    0.8672    3.6680 C   0  0  0  0  0
   -6.0800    0.7355    4.8326 C   0  0  0  0  0
   -7.0331   -0.2761    4.9346 C   0  0  0  0  0
   -7.2298   -1.1570    3.8726 C   0  0  0  0  0
   -6.4735   -1.0271    2.7069 C   0  0  0  0  0
    1.1642   -1.3199    0.1774 C   0  0  0  0  0
    2.1864   -0.3887   -0.0349 C   0  0  0  0  0
    1.8939    0.9777   -0.1777 C   0  0  0  0  0
    0.5712    1.4259   -0.1514 C   0  0  0  0  0
    3.5188   -0.7353   -0.0528 O   0  0  0  0  0
    3.8677   -1.8714   -0.7514 C   0  0  0  0  0
    4.7195   -2.6977   -0.1079 N   0  0  0  0  0
    5.1179   -3.8102   -0.7749 C   0  0  0  0  0
    4.7215   -4.1265   -2.0693 C   0  0  0  0  0
    3.8487   -3.2494   -2.7149 C   0  0  0  0  0
    3.4263   -2.0962   -2.0524 C   0  0  0  0  0
    5.2304   -5.3753   -2.6790 C   0  0  0  0  0
    5.7341   -6.2582   -1.9970 O   0  0  0  0  0
    5.1470   -5.5055   -4.0375 N   0  0  0  0  0
   -2.1148    1.3692    0.9733 H   0  0  0  0  0
   -2.2907    1.1548   -0.7916 H   0  0  0  0  0
   -1.3679   -2.1408    1.3603 H   0  0  0  0  0
   -1.5214   -2.3758   -0.4024 H   0  0  0  0  0
   -2.8254   -0.4308    2.3856 H   0  0  0  0  0
   -3.6752   -1.7752    1.6311 H   0  0  0  0  0
   -5.2427   -0.2310    0.4781 H   0  0  0  0  0
   -4.4393    1.1627    1.1722 H   0  0  0  0  0
   -4.5772    1.6570    3.6065 H   0  0  0  0  0
   -5.9241    1.4203    5.6621 H   0  0  0  0  0
   -7.6210   -0.3797    5.8428 H   0  0  0  0  0
   -7.9706   -1.9481    3.9533 H   0  0  0  0  0
   -6.6328   -1.7265    1.8891 H   0  0  0  0  0
    1.3806   -2.3707    0.3406 H   0  0  0  0  0
    2.7040    1.6912   -0.3071 H   0  0  0  0  0
    0.3432    2.4815   -0.2592 H   0  0  0  0  0
    5.7939   -4.4560   -0.2185 H   0  0  0  0  0
    3.4736   -3.4485   -3.7127 H   0  0  0  0  0
    2.7599   -1.3949   -2.5435 H   0  0  0  0  0
    4.9291   -4.7453   -4.6640 H   0  0  0  0  0
    5.5729   -6.3332   -4.4362 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2 17  1  0  0  0
  3 14  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 19  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
 23 45  1  0  0  0
 24 46  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL235154

>  <PubChem CID>
44434061

>  <Formula>
C22H21N3O2

>  <Molecular Weight>
359.429000

>  <IUPAC Name>
6-[[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]oxy]pyridine-3-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C2=C(CN1CCC3=CC=CC=C3)C=C(C=C2)OC4=NC=C(C=C4)C(=O)N

>  <Isomeric SMILES>
C1C2=C(CN1CCC3=CC=CC=C3)C=C(C=C2)OC4=NC=C(C=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C22H21N3O2/c23-22(26)17-7-9-21(24-13-17)27-20-8-6-18-14-25(15-19(18)12-20)11-10-16-4-2-1-3-5-16/h1-9,12-13H,10-11,14-15H2,(H2,23,26)

>  <InChI Key>
ACAQNMZIFFSQCU-UHFFFAOYSA-N

