
 CHEMBL2047280

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.1763    2.8701    0.6429 C   0  0  0  0  0
    1.6364    3.2488    0.4534 C   0  0  0  0  0
    2.4680    2.0543   -0.0040 C   0  0  0  0  0
    3.8684    2.3902   -0.1269 N   0  0  0  0  0
    4.7263    2.3488    0.9489 C   0  0  0  0  0
    4.3775    2.0469    2.0848 O   0  0  0  0  0
    6.1031    2.6778    0.6118 C   0  0  0  0  0
    7.1646    2.6241    1.4825 C   0  0  0  0  0
    8.2886    2.9466    0.7966 O   0  0  0  0  0
    7.8621    3.1919   -0.4746 C   0  0  0  0  0
    6.5588    3.0716   -0.6442 N   0  0  0  0  0
    8.7652    3.5529   -1.4357 N   0  0  0  0  0
   10.1235    3.4972   -1.2325 C   0  0  0  0  0
   10.6743    3.1082   -0.2063 O   0  0  0  0  0
   11.0087    3.9764   -2.3399 C   0  0  0  0  0
   12.2511    4.4996   -1.9231 C   0  0  0  0  0
   13.1931    4.9624   -2.8423 C   0  0  0  0  0
   12.9102    4.9112   -4.2006 C   0  0  0  0  0
   11.6896    4.3927   -4.6355 C   0  0  0  0  0
   10.7386    3.9198   -3.7151 C   0  0  0  0  0
    9.1643    3.1700   -4.4712 Br  0  0  0  0  0
   -0.4059    3.7446    0.9499 H   0  0  0  0  0
    0.0683    2.1032    1.4169 H   0  0  0  0  0
   -0.2541    2.4834   -0.2862 H   0  0  0  0  0
    2.0295    3.6464    1.3966 H   0  0  0  0  0
    1.7123    4.0559   -0.2847 H   0  0  0  0  0
    2.1305    1.7021   -0.9842 H   0  0  0  0  0
    2.3653    1.2263    0.7071 H   0  0  0  0  0
    4.2564    2.6808   -1.0185 H   0  0  0  0  0
    7.2828    2.3757    2.5269 H   0  0  0  0  0
    8.3721    3.7883   -2.3329 H   0  0  0  0  0
   12.4969    4.5415   -0.8614 H   0  0  0  0  0
   14.1463    5.3526   -2.4925 H   0  0  0  0  0
   13.6438    5.2632   -4.9225 H   0  0  0  0  0
   11.4966    4.3473   -5.7058 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2047280

>  <PubChem CID>
53377449

>  <Formula>
C14H14BrN3O3

>  <Molecular Weight>
352.188000

>  <IUPAC Name>
2-[(2-bromobenzoyl)amino]-N-propyl-1,3-oxazole-4-carboxamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCNC(=O)C1=COC(=N1)NC(=O)C2=CC=CC=C2Br

>  <Isomeric SMILES>
CCCNC(=O)C1=COC(=N1)NC(=O)C2=CC=CC=C2Br

>  <InChI Std. ID>
InChI=1S/C14H14BrN3O3/c1-2-7-16-13(20)11-8-21-14(17-11)18-12(19)9-5-3-4-6-10(9)15/h3-6,8H,2,7H2,1H3,(H,16,20)(H,17,18,19)

>  <InChI Key>
AZXRINLMXIFDRC-UHFFFAOYSA-N

