
 CHEMBL600827

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.4826   -0.0096   -0.1205 C   0  0  0  0  0
    2.9465    0.1143    0.0195 C   0  0  0  0  0
    3.8436    1.1495   -0.1621 C   0  0  0  0  0
    5.1168    0.5697    0.1625 C   0  0  0  0  0
    4.9442   -0.7172    0.5149 N   0  0  0  0  0
    3.6087   -0.9976    0.4038 O   0  0  0  0  0
    6.4546    1.1760    0.2615 C   0  0  0  0  0
    6.5772    2.4961    0.7358 C   0  0  0  0  0
    7.8313    3.0888    0.9236 C   0  0  0  0  0
    8.9910    2.3658    0.6689 C   0  0  0  0  0
    8.8971    1.0606    0.1959 C   0  0  0  0  0
    7.6433    0.4701   -0.0249 C   0  0  0  0  0
    7.6796   -1.1262   -0.7008 Cl  0  0  0  0  0
    3.4186    2.4920   -0.5123 C   0  0  0  0  0
    2.4512    2.9764    0.0827 O   0  0  0  0  0
    4.1319    3.2442   -1.4620 N   0  0  0  0  0
    3.8447    4.6811   -1.4756 C   0  0  0  0  0
    4.8406    2.7130   -2.5952 C   0  0  0  0  0
    4.5811    1.4332   -3.1072 C   0  0  0  0  0
    5.2551    0.9478   -4.2360 C   0  0  0  0  0
    6.1876    1.7470   -4.8851 C   0  0  0  0  0
    6.4497    3.0270   -4.4162 C   0  0  0  0  0
    5.7799    3.5033   -3.2824 C   0  0  0  0  0
    7.0854    1.1008   -6.4152 Br  0  0  0  0  0
    1.1698   -1.0584   -0.1113 H   0  0  0  0  0
    1.1487    0.4304   -1.0659 H   0  0  0  0  0
    0.9743    0.5054    0.7002 H   0  0  0  0  0
    5.6977    3.0805    0.9969 H   0  0  0  0  0
    7.8995    4.1100    1.2922 H   0  0  0  0  0
    9.9664    2.8139    0.8389 H   0  0  0  0  0
    9.8078    0.4983    0.0009 H   0  0  0  0  0
    3.3030    4.9969   -0.5782 H   0  0  0  0  0
    3.2232    4.9129   -2.3481 H   0  0  0  0  0
    4.7693    5.2640   -1.4950 H   0  0  0  0  0
    3.8172    0.7880   -2.6865 H   0  0  0  0  0
    5.0292   -0.0503   -4.6032 H   0  0  0  0  0
    7.1711    3.6654   -4.9192 H   0  0  0  0  0
    6.0385    4.5030   -2.9474 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 32  1  0  0  0
 17 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
M  END

>  <Chemical Name>
CHEMBL600827

>  <PubChem CID>
46233021

>  <Formula>
C18H14BrClN2O2

>  <Molecular Weight>
405.676000

>  <IUPAC Name>
N-(4-bromophenyl)-3-(2-chlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N(C)C3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N(C)C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C18H14BrClN2O2/c1-11-16(17(21-24-11)14-5-3-4-6-15(14)20)18(23)22(2)13-9-7-12(19)8-10-13/h3-10H,1-2H3

>  <InChI Key>
DOYZIFKXIVWYCP-UHFFFAOYSA-N

