
 BDBM40401

 57 59  0  0  0  0  0  0  0  0999 V2000
    1.0065    2.1778    1.0254 C   0  0  0  0  0
    2.4976    2.3567    1.2635 C   0  0  0  0  0
    3.3207    1.3136    0.5033 C   0  0  0  0  0
    4.8268    1.4059    0.7786 C   0  0  0  0  0
    5.4347    2.7273    0.3126 C   0  0  0  0  0
    6.9410    2.7998    0.5708 C   0  0  0  0  0
    7.4923    4.0597    0.0965 N   0  0  0  0  0
    7.3118    5.3175    0.8133 C   0  0  0  0  0
    7.2751    6.4397   -0.2574 C   0  0  0  0  0
    7.9637    5.7582   -1.3970 C   0  0  0  0  0
    8.5032    6.2957   -2.3453 O   0  0  0  0  0
    7.8621    4.2552   -1.2104 C   0  0  0  0  0
    8.0259    3.4423   -2.0964 O   0  0  0  0  0
    5.8437    6.7924   -0.6120 C   0  0  0  0  0
    4.9051    6.0490   -0.3243 O   0  0  0  0  0
    5.5332    8.0738   -1.3133 C   0  0  0  0  0
    6.4904    8.8158   -2.0113 C   0  0  0  0  0
    6.1203    9.9910   -2.6726 C   0  0  0  0  0
    4.8013   10.4399   -2.6280 C   0  0  0  0  0
    3.8436    9.7124   -1.9272 C   0  0  0  0  0
    4.2060    8.5313   -1.2780 C   0  0  0  0  0
    8.4142    5.5092    1.8467 C   0  0  0  0  0
    9.7700    5.5968    1.4879 C   0  0  0  0  0
   10.7825    5.7671    2.4457 C   0  0  0  0  0
   10.4261    5.8440    3.7944 C   0  0  0  0  0
    9.0832    5.7509    4.1721 C   0  0  0  0  0
    8.0866    5.5852    3.2070 C   0  0  0  0  0
   11.3640    6.0106    4.7744 O   0  0  0  0  0
   12.0284    5.8366    1.8849 O   0  0  0  0  0
   13.1503    5.9644    2.7451 C   0  0  0  0  0
    0.4435    2.9427    1.5699 H   0  0  0  0  0
    0.6675    1.1961    1.3700 H   0  0  0  0  0
    0.7657    2.2735   -0.0382 H   0  0  0  0  0
    2.7038    2.2830    2.3374 H   0  0  0  0  0
    2.7735    3.3678    0.9467 H   0  0  0  0  0
    3.1391    1.4148   -0.5738 H   0  0  0  0  0
    2.9802    0.3103    0.7879 H   0  0  0  0  0
    5.3254    0.5777    0.2602 H   0  0  0  0  0
    5.0125    1.2687    1.8505 H   0  0  0  0  0
    4.9493    3.5577    0.8338 H   0  0  0  0  0
    5.2346    2.8675   -0.7571 H   0  0  0  0  0
    7.4435    1.9834    0.0401 H   0  0  0  0  0
    7.1664    2.7025    1.6381 H   0  0  0  0  0
    6.3599    5.2663    1.3537 H   0  0  0  0  0
    7.8143    7.3307    0.0776 H   0  0  0  0  0
    7.5262    8.5007   -2.0882 H   0  0  0  0  0
    6.8640   10.5521   -3.2348 H   0  0  0  0  0
    4.5190   11.3529   -3.1467 H   0  0  0  0  0
    2.8129   10.0571   -1.8928 H   0  0  0  0  0
    3.4420    7.9672   -0.7454 H   0  0  0  0  0
   10.0756    5.5212    0.4458 H   0  0  0  0  0
    8.7919    5.8038    5.2177 H   0  0  0  0  0
    7.0506    5.5093    3.5336 H   0  0  0  0  0
   10.9277    6.0103    5.6415 H   0  0  0  0  0
   14.0466    5.9735    2.1165 H   0  0  0  0  0
   13.2375    5.1059    3.4183 H   0  0  0  0  0
   13.1276    6.9143    3.2880 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  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 45  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
BDBM40401

>  <PubChem CID>
91896444

>  <Formula>
C24H27NO5

>  <Molecular Weight>
409.482000

>  <IUPAC Name>
4-benzoyl-1-hexyl-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCN1C(C(C(=O)C1=O)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)O)OC

>  <Isomeric SMILES>
CCCCCCN1C(C(C(=O)C1=O)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)O)OC

>  <InChI Std. ID>
InChI=1S/C24H27NO5/c1-3-4-5-9-14-25-21(17-12-13-18(26)19(15-17)30-2)20(23(28)24(25)29)22(27)16-10-7-6-8-11-16/h6-8,10-13,15,20-21,26H,3-5,9,14H2,1-2H3

>  <InChI Key>
CRBWSCQTBBPMTG-UHFFFAOYSA-N

