
 479077-09-3

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.5668    0.6753    2.0187 C   0  0  0  0  0
    1.7358    0.3363    1.2131 N   0  0  0  0  0
    2.2721    1.2811    0.3171 C   0  0  0  0  0
    3.3735    1.0279   -0.4170 C   0  0  0  0  0
    3.9719   -0.2362   -0.2391 C   0  0  0  0  0
    3.4932   -1.2062    0.6145 C   0  0  0  0  0
    2.3070   -0.9464    1.4038 C   0  0  0  0  0
    1.8547   -1.7751    2.1870 O   0  0  0  0  0
    4.3775   -2.3077    0.4726 C   0  0  0  0  0
    5.3562   -1.9917   -0.3957 N   0  0  0  0  0
    5.0905   -0.7148   -0.8450 O   0  0  0  0  0
    4.3595   -3.6094    1.1423 C   0  0  0  0  0
    4.2259   -3.6684    2.5394 C   0  0  0  0  0
    4.2082   -4.8950    3.2080 C   0  0  0  0  0
    4.3299   -6.0813    2.4909 C   0  0  0  0  0
    4.4736   -6.0430    1.1048 C   0  0  0  0  0
    4.5062   -4.8148    0.4307 C   0  0  0  0  0
    4.5828   -4.7836   -0.9405 O   0  0  0  0  0
    5.7249   -5.4788   -1.4399 C   0  0  0  0  0
    1.6328    2.5982    0.1431 C   0  0  0  0  0
    0.6313    2.7731   -0.8217 C   0  0  0  0  0
    0.0281    4.0204   -0.9917 C   0  0  0  0  0
    0.4258    5.1005   -0.2047 C   0  0  0  0  0
    1.4273    4.9366    0.7518 C   0  0  0  0  0
    2.0318    3.6900    0.9250 C   0  0  0  0  0
    0.8349    1.4742    2.7177 H   0  0  0  0  0
    0.2105   -0.1772    2.6032 H   0  0  0  0  0
   -0.2534    0.9989    1.3714 H   0  0  0  0  0
    3.8037    1.7367   -1.1158 H   0  0  0  0  0
    4.1246   -2.7570    3.1245 H   0  0  0  0  0
    4.0857   -4.9205    4.2879 H   0  0  0  0  0
    4.2991   -7.0364    3.0085 H   0  0  0  0  0
    4.5342   -6.9775    0.5551 H   0  0  0  0  0
    5.5193   -6.5517   -1.5105 H   0  0  0  0  0
    6.6181   -5.2983   -0.8306 H   0  0  0  0  0
    5.9269   -5.1109   -2.4504 H   0  0  0  0  0
    0.3123    1.9374   -1.4411 H   0  0  0  0  0
   -0.7516    4.1499   -1.7383 H   0  0  0  0  0
   -0.0444    6.0718   -0.3382 H   0  0  0  0  0
    1.7379    5.7808    1.3625 H   0  0  0  0  0
    2.8117    3.5746    1.6744 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
479077-09-3

>  <PubChem CID>
9884036

>  <Formula>
C20H16N2O3

>  <Molecular Weight>
332.359000

>  <IUPAC Name>
3-(2-methoxyphenyl)-5-methyl-6-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3OC)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3OC)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H16N2O3/c1-22-15(13-8-4-3-5-9-13)12-17-18(20(22)23)19(21-25-17)14-10-6-7-11-16(14)24-2/h3-12H,1-2H3

>  <InChI Key>
TXQAGCNICLXMCM-UHFFFAOYSA-N

