
 CHEMBL399602

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.7047   -0.2037    0.6323 C   0  0  0  0  0
    2.1368   -0.2163    0.3490 N   0  0  0  0  0
    2.8114    0.9875    0.0746 C   0  0  0  0  0
    4.1284    1.0235   -0.2049 C   0  0  0  0  0
    4.8043   -0.2131   -0.2083 C   0  0  0  0  0
    4.2090   -1.4269    0.0615 C   0  0  0  0  0
    2.7972   -1.4734    0.3847 C   0  0  0  0  0
    2.2229   -2.5201    0.6641 O   0  0  0  0  0
    5.2495   -2.3897   -0.0365 C   0  0  0  0  0
    6.4054   -1.7700   -0.3449 N   0  0  0  0  0
    6.1223   -0.4271   -0.4551 O   0  0  0  0  0
    5.2329   -3.8414    0.1547 C   0  0  0  0  0
    6.3293   -4.4772    0.7614 C   0  0  0  0  0
    6.3421   -5.8621    0.9496 C   0  0  0  0  0
    5.2588   -6.6302    0.5322 C   0  0  0  0  0
    4.1704   -6.0162   -0.0826 C   0  0  0  0  0
    4.1612   -4.6313   -0.2788 C   0  0  0  0  0
    2.0918    2.2735    0.1047 C   0  0  0  0  0
    1.9755    2.9855    1.3033 C   0  0  0  0  0
    1.2967    4.2057    1.3303 C   0  0  0  0  0
    0.7320    4.7338    0.1667 C   0  0  0  0  0
    0.8539    4.0298   -1.0319 C   0  0  0  0  0
    1.5335    2.8060   -1.0636 C   0  0  0  0  0
    0.0955    5.9317    0.3363 O   0  0  0  0  0
   -0.4919    6.5192   -0.8178 C   0  0  0  0  0
    0.5213    0.3580    1.5530 H   0  0  0  0  0
    0.3034   -1.2121    0.7665 H   0  0  0  0  0
    0.1701    0.2556   -0.2052 H   0  0  0  0  0
    4.6724    1.9383   -0.4120 H   0  0  0  0  0
    7.1868   -3.8943    1.0935 H   0  0  0  0  0
    7.1986   -6.3369    1.4214 H   0  0  0  0  0
    5.2643   -7.7065    0.6818 H   0  0  0  0  0
    3.3239   -6.6134   -0.4130 H   0  0  0  0  0
    3.3048   -4.1879   -0.7791 H   0  0  0  0  0
    2.4062    2.5950    2.2229 H   0  0  0  0  0
    1.2069    4.7510    2.2670 H   0  0  0  0  0
    0.4325    4.4031   -1.9595 H   0  0  0  0  0
    1.6183    2.2693   -2.0062 H   0  0  0  0  0
   -0.9522    7.4644   -0.5140 H   0  0  0  0  0
   -1.2815    5.8806   -1.2271 H   0  0  0  0  0
    0.2664    6.7460   -1.5744 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 18  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 34  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 37  1  0  0  0
 23 38  1  0  0  0
 24 25  1  0  0  0
 25 39  1  0  0  0
 25 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL399602

>  <PubChem CID>
20304994

>  <Formula>
C20H16N2O3

>  <Molecular Weight>
332.359000

>  <IUPAC Name>
6-(4-methoxyphenyl)-5-methyl-3-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=C3)C4=CC=C(C=C4)OC

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

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

>  <InChI Key>
QCKTZIBCJPYKHO-UHFFFAOYSA-N

