
 CHEMBL3353272

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.1391    3.0592   -0.2599 C   0  0  0  0  0
    2.5926    2.6734   -0.0531 C   0  0  0  0  0
    3.4020    3.5477   -0.8407 O   0  0  0  0  0
    4.7454    3.2957   -0.8240 C   0  0  0  0  0
    5.4612    3.7815   -1.9130 C   0  0  0  0  0
    6.8437    3.5782   -2.0081 C   0  0  0  0  0
    7.5679    2.8947   -1.0079 C   0  0  0  0  0
    6.8195    2.4508    0.0977 C   0  0  0  0  0
    5.4334    2.6396    0.1891 C   0  0  0  0  0
    9.0949    2.6385   -1.1185 C   0  0  0  0  0
    9.5138    1.2109   -0.7922 C   0  0  0  0  0
    9.5382    0.5059    0.4055 C   0  0  0  0  0
    9.9154   -0.8438    0.3998 C   0  0  0  0  0
   10.2880   -1.4836   -0.7916 C   0  0  0  0  0
   10.3076   -0.7752   -1.9904 C   0  0  0  0  0
    9.9152    0.5525   -1.9550 C   0  0  0  0  0
    9.9765    1.5283   -3.0391 C   0  0  0  0  0
   10.5045    1.3300   -4.1169 O   0  0  0  0  0
    9.4907    2.7202   -2.5396 N   0  0  0  0  0
   10.1472    3.9662   -2.8554 C   0  0  0  0  0
   10.7361    4.3710   -1.5175 C   0  0  0  0  0
    9.9209    3.6965   -0.5023 N   0  0  0  0  0
    9.9028    3.9648    0.8534 C   0  0  0  0  0
    9.2139    3.3498    1.6632 O   0  0  0  0  0
   10.7086    5.0788    1.4210 C   0  0  0  0  0
   12.0553    5.2909    1.1109 C   0  0  0  0  0
   12.7414    6.3492    1.7068 C   0  0  0  0  0
   12.1216    7.1681    2.6406 C   0  0  0  0  0
   10.8012    6.9255    2.9875 C   0  0  0  0  0
   10.0899    5.8905    2.3860 C   0  0  0  0  0
   10.1972    7.6854    3.9107 F   0  0  0  0  0
   12.7975    8.1751    3.2108 F   0  0  0  0  0
   14.0205    6.5636    1.3702 F   0  0  0  0  0
    0.4773    2.3941    0.3022 H   0  0  0  0  0
    0.8705    3.0159   -1.3202 H   0  0  0  0  0
    0.9671    4.0885    0.0724 H   0  0  0  0  0
    2.7433    1.6346   -0.3710 H   0  0  0  0  0
    2.8276    2.7781    1.0112 H   0  0  0  0  0
    4.9390    4.3071   -2.7089 H   0  0  0  0  0
    7.3336    3.9509   -2.9037 H   0  0  0  0  0
    7.3002    1.9473    0.9308 H   0  0  0  0  0
    4.9320    2.2734    1.0783 H   0  0  0  0  0
    9.2660    0.9708    1.3478 H   0  0  0  0  0
    9.9196   -1.4023    1.3340 H   0  0  0  0  0
   10.5793   -2.5312   -0.7738 H   0  0  0  0  0
   10.6296   -1.2374   -2.9178 H   0  0  0  0  0
   10.9042    3.8636   -3.6378 H   0  0  0  0  0
    9.3933    4.6890   -3.1782 H   0  0  0  0  0
   10.7547    5.4546   -1.3756 H   0  0  0  0  0
   11.7522    3.9707   -1.4367 H   0  0  0  0  0
   12.6012    4.6410    0.4374 H   0  0  0  0  0
    9.0585    5.7135    2.6839 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
 10 22  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353272

>  <PubChem CID>
118719484

>  <Formula>
C25H19F3N2O3

>  <Molecular Weight>
452.433000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)C23C4=CC=CC=C4C(=O)N2CCN3C(=O)C5=CC(=C(C(=C5)F)F)F

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)C23C4=CC=CC=C4C(=O)N2CCN3C(=O)C5=CC(=C(C(=C5)F)F)F

>  <InChI Std. ID>
InChI=1S/C25H19F3N2O3/c1-2-33-17-9-7-16(8-10-17)25-19-6-4-3-5-18(19)24(32)30(25)12-11-29(25)23(31)15-13-20(26)22(28)21(27)14-15/h3-10,13-14H,2,11-12H2,1H3

>  <InChI Key>
AONJFFOYNXQHAE-UHFFFAOYSA-N

