
 BDBM40442

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.7093   -1.4493    5.8446 C   0  0  0  0  0
    4.5252   -1.4749    4.5837 C   0  0  0  0  0
    4.3699   -2.4581    3.6007 C   0  0  0  0  0
    5.1321   -2.4273    2.4208 C   0  0  0  0  0
    6.0708   -1.4156    2.1810 C   0  0  0  0  0
    6.2335   -0.4482    3.1827 C   0  0  0  0  0
    5.4741   -0.4736    4.3602 C   0  0  0  0  0
    6.7984   -1.3417    0.9533 N   0  0  0  0  0
    7.7417   -0.2700    0.6348 C   0  0  0  0  0
    7.8328   -0.1883   -0.9031 C   0  0  0  0  0
    7.4349   -1.5744   -1.2727 C   0  0  0  0  0
    7.6645   -2.1208   -2.3357 O   0  0  0  0  0
    6.6556   -2.2015   -0.1292 C   0  0  0  0  0
    6.0543   -3.2476   -0.2621 O   0  0  0  0  0
    6.8393    0.8024   -1.4679 C   0  0  0  0  0
    5.8488    1.1588   -0.8322 O   0  0  0  0  0
    7.0106    1.2998   -2.8588 C   0  0  0  0  0
    5.8561    1.5851   -3.6007 C   0  0  0  0  0
    5.9590    2.0672   -4.9055 C   0  0  0  0  0
    7.2150    2.2784   -5.4705 C   0  0  0  0  0
    8.3674    2.0078   -4.7329 C   0  0  0  0  0
    8.2697    1.5175   -3.4279 C   0  0  0  0  0
    9.1247   -0.5185    1.2466 C   0  0  0  0  0
    9.6972    0.4577    2.0785 C   0  0  0  0  0
   10.9615    0.2627    2.6294 C   0  0  0  0  0
   11.6921   -0.8863    2.3611 C   0  0  0  0  0
   11.1451   -1.8632    1.5359 C   0  0  0  0  0
    9.8700   -1.6854    0.9874 C   0  0  0  0  0
   11.4819    1.2043    3.4275 F   0  0  0  0  0
    3.1143   -3.8735    3.7969 Br  0  0  0  0  0
    3.8625   -2.3665    6.4221 H   0  0  0  0  0
    2.6459   -1.3339    5.6086 H   0  0  0  0  0
    3.9920   -0.6093    6.4879 H   0  0  0  0  0
    4.9546   -3.2129    1.6929 H   0  0  0  0  0
    6.9371    0.3700    3.0858 H   0  0  0  0  0
    5.6278    0.3117    5.0990 H   0  0  0  0  0
    7.3539    0.6798    1.0198 H   0  0  0  0  0
    8.8524    0.0318   -1.2261 H   0  0  0  0  0
    4.8691    1.4275   -3.1670 H   0  0  0  0  0
    5.0602    2.2788   -5.4791 H   0  0  0  0  0
    7.2960    2.6584   -6.4864 H   0  0  0  0  0
    9.3447    2.1835   -5.1761 H   0  0  0  0  0
    9.1894    1.3402   -2.8801 H   0  0  0  0  0
    9.1724    1.3797    2.3176 H   0  0  0  0  0
   12.6775   -1.0145    2.7982 H   0  0  0  0  0
   11.7068   -2.7694    1.3206 H   0  0  0  0  0
    9.4801   -2.4844    0.3587 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  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 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
BDBM40442

>  <PubChem CID>
91896473

>  <Formula>
C24H17BrFNO3

>  <Molecular Weight>
466.306000

>  <IUPAC Name>
4-benzoyl-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)pyrrolidine-2,3-dione

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)N2C(C(C(=O)C2=O)C(=O)C3=CC=CC=C3)C4=CC(=CC=C4)F)Br

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)N2C(C(C(=O)C2=O)C(=O)C3=CC=CC=C3)C4=CC(=CC=C4)F)Br

>  <InChI Std. ID>
InChI=1S/C24H17BrFNO3/c1-14-10-11-18(13-19(14)25)27-21(16-8-5-9-17(26)12-16)20(23(29)24(27)30)22(28)15-6-3-2-4-7-15/h2-13,20-21H,1H3

>  <InChI Key>
DDCGPLGLJJMLQF-UHFFFAOYSA-N

