
 CHEMBL3353265

 48 53  0  0  0  0  0  0  0  0999 V2000
   -1.0874    1.3926   -1.6521 C   0  0  0  0  0
   -1.6979    0.3346   -0.7526 C   0  0  0  0  0
   -0.9647   -0.9019   -1.0439 N   0  0  0  0  0
    0.2598   -0.6147   -1.8229 C   0  0  0  0  0
    0.2339    0.8626   -1.8969 N   0  0  0  0  0
    1.3324    1.4528   -1.3028 C   0  0  0  0  0
    1.5083    2.6326   -1.0642 O   0  0  0  0  0
    2.2026    0.3764   -0.8390 C   0  0  0  0  0
    3.3997    0.4974   -0.1512 C   0  0  0  0  0
    3.9891   -0.6703    0.3264 C   0  0  0  0  0
    3.3645   -1.9089    0.1228 C   0  0  0  0  0
    2.1490   -1.9978   -0.5696 C   0  0  0  0  0
    1.5598   -0.8412   -1.0667 C   0  0  0  0  0
    0.2197   -1.1970   -3.2639 C   0  0  0  0  0
    0.5393   -2.5460   -3.5244 C   0  0  0  0  0
    0.4415   -3.0357   -4.8136 C   0  0  0  0  0
    0.0468   -2.2482   -5.8631 C   0  0  0  0  0
   -0.2595   -0.9228   -5.6828 C   0  0  0  0  0
   -0.1665   -0.4027   -4.3837 C   0  0  0  0  0
    0.0043   -2.9259   -7.0396 O   0  0  0  0  0
    0.4057   -4.2420   -6.6056 C   0  0  0  0  0
    0.7038   -4.3148   -5.1965 O   0  0  0  0  0
   -1.3209   -2.1733   -0.6371 C   0  0  0  0  0
   -0.6742   -3.1835   -0.9095 O   0  0  0  0  0
   -2.5529   -2.4097    0.1507 C   0  0  0  0  0
   -3.3533   -3.4986   -0.2242 C   0  0  0  0  0
   -4.4735   -3.8261    0.5303 C   0  0  0  0  0
   -4.8075   -3.0789    1.6531 C   0  0  0  0  0
   -4.0112   -2.0081    2.0474 C   0  0  0  0  0
   -2.8683   -1.6842    1.3078 C   0  0  0  0  0
   -5.8873   -3.3970    2.3793 F   0  0  0  0  0
   -5.2219   -4.8780    0.1739 F   0  0  0  0  0
   -1.0706    2.3844   -1.1906 H   0  0  0  0  0
   -1.6270    1.4477   -2.6014 H   0  0  0  0  0
   -2.7735    0.2154   -0.9045 H   0  0  0  0  0
   -1.5008    0.5975    0.2920 H   0  0  0  0  0
    3.8452    1.4707    0.0260 H   0  0  0  0  0
    4.9263   -0.6221    0.8764 H   0  0  0  0  0
    3.8235   -2.8146    0.5158 H   0  0  0  0  0
    1.6870   -2.9729   -0.6879 H   0  0  0  0  0
    0.8449   -3.2310   -2.7429 H   0  0  0  0  0
   -0.5623   -0.3002   -6.5174 H   0  0  0  0  0
   -0.3966    0.6532   -4.2673 H   0  0  0  0  0
   -0.4038   -4.9467   -6.8291 H   0  0  0  0  0
    1.2969   -4.5404   -7.1695 H   0  0  0  0  0
   -3.0944   -4.1105   -1.0850 H   0  0  0  0  0
   -4.2718   -1.4504    2.9429 H   0  0  0  0  0
   -2.2174   -0.8957    1.6733 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3353265

>  <PubChem CID>
118719477

>  <Formula>
C24H16F2N2O4

>  <Molecular Weight>
434.399000

>  <IUPAC Name>
9b-(1,3-benzodioxol-5-yl)-1-(3,4-difluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(C2(N1C(=O)C3=CC=CC=C32)C4=CC5=C(C=C4)OCO5)C(=O)C6=CC(=C(C=C6)F)F

>  <Isomeric SMILES>
C1CN(C2(N1C(=O)C3=CC=CC=C32)C4=CC5=C(C=C4)OCO5)C(=O)C6=CC(=C(C=C6)F)F

>  <InChI Std. ID>
InChI=1S/C24H16F2N2O4/c25-18-7-5-14(11-19(18)26)22(29)27-9-10-28-23(30)16-3-1-2-4-17(16)24(27,28)15-6-8-20-21(12-15)32-13-31-20/h1-8,11-12H,9-10,13H2

>  <InChI Key>
BCIWRLNQSMQKBT-UHFFFAOYSA-N

