
 SMR000092791

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.0012    2.4927   -3.6502 C   0  0  0  0  0
    3.9339    1.6630   -2.8156 C   0  0  0  0  0
    4.9048    2.2172   -1.9488 C   0  0  0  0  0
    5.7086    1.3683   -1.1486 C   0  0  0  0  0
    5.5520   -0.0264   -1.2578 C   0  0  0  0  0
    4.6202   -0.5660   -2.1360 C   0  0  0  0  0
    3.8251    0.2666   -2.9143 C   0  0  0  0  0
    4.4151   -2.4421   -2.2540 Br  0  0  0  0  0
    6.7603    1.8307   -0.1726 C   0  0  0  0  0
    7.4978    0.9857    0.3286 O   0  0  0  0  0
    6.8071    3.1822    0.0954 N   0  0  0  0  0
    7.6905    3.8710    0.9503 C   0  0  0  0  0
    8.7314    3.2683    1.6555 C   0  0  0  0  0
    9.5480    4.0279    2.4981 C   0  0  0  0  0
    9.3273    5.3982    2.6453 C   0  0  0  0  0
    8.2913    6.0264    1.9425 C   0  0  0  0  0
    7.4874    5.2500    1.0930 C   0  0  0  0  0
    8.0102    7.4534    2.0829 C   0  0  0  0  0
    7.1065    8.1778    1.4452 N   0  0  0  0  0
    7.2490    9.4171    1.9958 C   0  0  0  0  0
    8.2476    9.4047    2.9549 C   0  0  0  0  0
    8.7517    8.1405    3.0156 O   0  0  0  0  0
    8.6105   10.5196    3.6899 C   0  0  0  0  0
    7.8776   11.6671    3.3833 C   0  0  0  0  0
    6.8830   11.6154    2.4040 C   0  0  0  0  0
    6.5332   10.5230    1.6847 N   0  0  0  0  0
    5.0117    3.5753   -1.7678 O   0  0  0  0  0
    5.3205    4.3167   -2.9509 C   0  0  0  0  0
    2.1291    1.9144   -3.9695 H   0  0  0  0  0
    3.5123    2.8488   -4.5520 H   0  0  0  0  0
    2.6174    3.3461   -3.0812 H   0  0  0  0  0
    6.1585   -0.6918   -0.6455 H   0  0  0  0  0
    3.0924   -0.1744   -3.5907 H   0  0  0  0  0
    6.0955    3.7469   -0.3634 H   0  0  0  0  0
    8.9358    2.2055    1.5739 H   0  0  0  0  0
   10.3535    3.5433    3.0456 H   0  0  0  0  0
    9.9718    5.9639    3.3128 H   0  0  0  0  0
    6.6795    5.7378    0.5471 H   0  0  0  0  0
    9.3901   10.4948    4.4386 H   0  0  0  0  0
    8.0764   12.5997    3.9036 H   0  0  0  0  0
    6.3102   12.5096    2.1645 H   0  0  0  0  0
    6.0845    5.0568   -2.6928 H   0  0  0  0  0
    4.4290    4.8663   -3.2724 H   0  0  0  0  0
    5.7065    3.6976   -3.7666 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 26  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
 25 26  2  0  0  0
 25 41  1  0  0  0
 27 28  1  0  0  0
 28 42  1  0  0  0
 28 43  1  0  0  0
 28 44  1  0  0  0
M  END

>  <Chemical Name>
SMR000092791

>  <PubChem CID>
1511511

>  <Formula>
C21H16BrN3O3

>  <Molecular Weight>
438.281000

>  <IUPAC Name>
5-bromo-2-methoxy-3-methyl-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC(=C1)Br)C(=O)NC2=CC=CC(=C2)C3=NC4=C(O3)C=CC=N4)OC

>  <Isomeric SMILES>
CC1=C(C(=CC(=C1)Br)C(=O)NC2=CC=CC(=C2)C3=NC4=C(O3)C=CC=N4)OC

>  <InChI Std. ID>
InChI=1S/C21H16BrN3O3/c1-12-9-14(22)11-16(18(12)27-2)20(26)24-15-6-3-5-13(10-15)21-25-19-17(28-21)7-4-8-23-19/h3-11H,1-2H3,(H,24,26)

>  <InChI Key>
ABUMZSAITJVKFU-UHFFFAOYSA-N

