
 BDBM37655

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.5589    0.8364    3.2589 C   0  0  0  0  0
    2.5665    0.0384    2.4840 C   0  0  0  0  0
    2.1692   -0.8108    1.4474 C   0  0  0  0  0
    3.1211   -1.5216    0.7094 C   0  0  0  0  0
    4.4878   -1.3907    0.9896 C   0  0  0  0  0
    4.8841   -0.5400    2.0301 C   0  0  0  0  0
    3.9296    0.1727    2.7648 C   0  0  0  0  0
    5.4585   -2.1743    0.1553 C   0  0  0  0  0
    5.0256   -2.9420   -0.7004 O   0  0  0  0  0
    6.9296   -2.0431    0.4285 C   0  0  0  0  0
    7.4971   -3.0591    1.4312 C   0  0  0  0  0
    8.9188   -3.1316    1.1323 N   0  0  0  0  0
    9.1723   -2.7831   -0.1862 C   0  0  0  0  0
   10.1848   -2.8115   -0.8547 O   0  0  0  0  0
    7.8548   -2.2389   -0.7239 C   0  0  0  0  0
    7.6922   -1.8679   -1.8703 O   0  0  0  0  0
    9.9113   -3.5600    2.0073 C   0  0  0  0  0
   11.2149   -3.5944    1.7129 N   0  0  0  0  0
   11.8655   -4.0517    2.8384 O   0  0  0  0  0
   10.9582   -4.2901    3.8177 C   0  0  0  0  0
    9.7049   -3.9949    3.3439 C   0  0  0  0  0
   11.4903   -4.7800    5.1003 C   0  0  0  0  0
    6.8423   -4.4385    1.4361 C   0  0  0  0  0
    7.2638   -5.4789    0.5866 C   0  0  0  0  0
    6.6462   -6.7304    0.6355 C   0  0  0  0  0
    5.5943   -6.9675    1.5135 C   0  0  0  0  0
    5.1561   -5.9448    2.3517 C   0  0  0  0  0
    5.7755   -4.6923    2.3170 C   0  0  0  0  0
    7.2543   -8.1194   -0.4943 Br  0  0  0  0  0
    0.5413    0.4714    3.0865 H   0  0  0  0  0
    1.6038    1.8883    2.9592 H   0  0  0  0  0
    1.7580    0.7613    4.3331 H   0  0  0  0  0
    1.1154   -0.9234    1.1991 H   0  0  0  0  0
    2.7840   -2.1742   -0.0954 H   0  0  0  0  0
    5.9229   -0.3878    2.3006 H   0  0  0  0  0
    4.2570    0.8442    3.5572 H   0  0  0  0  0
    7.1645   -1.0211    0.7505 H   0  0  0  0  0
    7.3960   -2.6320    2.4382 H   0  0  0  0  0
    8.7802   -4.0875    3.8913 H   0  0  0  0  0
   10.6795   -5.0509    5.7836 H   0  0  0  0  0
   12.0971   -4.0070    5.5815 H   0  0  0  0  0
   12.1155   -5.6648    4.9467 H   0  0  0  0  0
    8.0825   -5.3384   -0.1163 H   0  0  0  0  0
    5.1094   -7.9397    1.5476 H   0  0  0  0  0
    4.3267   -6.1248    3.0316 H   0  0  0  0  0
    5.4052   -3.9171    2.9855 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
BDBM37655

>  <PubChem CID>
91896310

>  <Formula>
C22H17BrN2O4

>  <Molecular Weight>
453.292000

>  <IUPAC Name>
5-(3-bromophenyl)-4-(4-methylbenzoyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(=O)C2C(N(C(=O)C2=O)C3=NOC(=C3)C)C4=CC(=CC=C4)Br

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(=O)C2C(N(C(=O)C2=O)C3=NOC(=C3)C)C4=CC(=CC=C4)Br

>  <InChI Std. ID>
InChI=1S/C22H17BrN2O4/c1-12-6-8-14(9-7-12)20(26)18-19(15-4-3-5-16(23)11-15)25(22(28)21(18)27)17-10-13(2)29-24-17/h3-11,18-19H,1-2H3

>  <InChI Key>
AJCSMKLQIMMORL-UHFFFAOYSA-N

