
 SMR000033264

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.8147   -3.2059    4.8611 C   0  0  0  0  0
    2.0061   -2.6967    5.3743 C   0  0  0  0  0
    2.9048   -2.0378    4.5340 C   0  0  0  0  0
    2.6159   -1.8783    3.1723 C   0  0  0  0  0
    1.4182   -2.3999    2.6645 C   0  0  0  0  0
    0.5213   -3.0586    3.5068 C   0  0  0  0  0
    3.5926   -1.1786    2.2605 C   0  0  0  0  0
    4.6022   -2.1531    1.6551 C   0  0  0  0  0
    5.5365   -1.4507    0.7464 C   0  0  0  0  0
    6.7978   -1.1330    0.9193 N   0  0  0  0  0
    7.1101   -0.4923   -0.2625 C   0  0  0  0  0
    6.0806   -0.4107   -1.1230 N   0  0  0  0  0
    5.0405   -1.0559   -0.4597 O   0  0  0  0  0
    8.4492    0.0098   -0.5491 C   0  0  0  0  0
    8.6878    0.8730   -1.6266 C   0  0  0  0  0
    9.9885    1.2986   -1.9273 C   0  0  0  0  0
   11.0776    0.8511   -1.1715 C   0  0  0  0  0
   10.8371    0.0247   -0.0727 C   0  0  0  0  0
    9.5353   -0.3889    0.2382 C   0  0  0  0  0
   12.3669    1.2577   -1.5802 N   0  0  0  0  0
   13.5675    0.7177   -1.1509 C   0  0  0  0  0
   13.7157   -0.2121   -0.3689 O   0  0  0  0  0
   14.7817    1.2983   -1.7656 C   0  0  0  0  0
   15.8568    0.4595   -2.0359 C   0  0  0  0  0
   17.0189    0.8800   -2.5945 N   0  0  0  0  0
   17.1176    2.1983   -2.8683 C   0  0  0  0  0
   16.1069    3.1152   -2.6169 C   0  0  0  0  0
   14.9158    2.6569   -2.0558 C   0  0  0  0  0
    0.1148   -3.7172    5.5168 H   0  0  0  0  0
    2.2353   -2.8121    6.4305 H   0  0  0  0  0
    3.8305   -1.6467    4.9509 H   0  0  0  0  0
    1.1731   -2.2935    1.6100 H   0  0  0  0  0
   -0.4078   -3.4562    3.1066 H   0  0  0  0  0
    4.1117   -0.3884    2.8193 H   0  0  0  0  0
    3.0367   -0.6590    1.4685 H   0  0  0  0  0
    4.0860   -2.9472    1.1017 H   0  0  0  0  0
    5.1745   -2.6469    2.4500 H   0  0  0  0  0
    7.8646    1.2116   -2.2531 H   0  0  0  0  0
   10.1330    1.9541   -2.7820 H   0  0  0  0  0
   11.6430   -0.3227    0.5671 H   0  0  0  0  0
    9.3846   -1.0478    1.0919 H   0  0  0  0  0
   12.4005    1.8956   -2.3646 H   0  0  0  0  0
   15.8134   -0.6046   -1.8131 H   0  0  0  0  0
   18.0642    2.5102   -3.3015 H   0  0  0  0  0
   16.2524    4.1662   -2.8420 H   0  0  0  0  0
   14.1273    3.3647   -1.8198 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 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  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
SMR000033264

>  <PubChem CID>
3243836

>  <Formula>
C22H18N4O2

>  <Molecular Weight>
370.412000

>  <IUPAC Name>
N-[4-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CCC2=NC(=NO2)C3=CC=C(C=C3)NC(=O)C4=CN=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCC2=NC(=NO2)C3=CC=C(C=C3)NC(=O)C4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H18N4O2/c27-22(18-7-4-14-23-15-18)24-19-11-9-17(10-12-19)21-25-20(28-26-21)13-8-16-5-2-1-3-6-16/h1-7,9-12,14-15H,8,13H2,(H,24,27)

>  <InChI Key>
AGHWKNNZUZXNMW-UHFFFAOYSA-N

