
 CHEMBL3353290

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.8164   -0.5016   -4.4230 C   0  0  0  0  0
    3.2903   -1.1890   -3.1932 C   0  0  0  0  0
    2.0266   -0.8695   -2.6791 C   0  0  0  0  0
    1.5475   -1.5497   -1.5601 C   0  0  0  0  0
    2.3328   -2.5245   -0.9338 C   0  0  0  0  0
    3.6209   -2.8463   -1.4040 C   0  0  0  0  0
    4.0680   -2.1729   -2.5566 C   0  0  0  0  0
    4.4486   -3.9505   -0.7143 C   0  0  0  0  0
    4.4190   -3.9138    0.7987 C   0  0  0  0  0
    4.7157   -2.8896    1.6864 C   0  0  0  0  0
    4.5710   -3.1231    3.0592 C   0  0  0  0  0
    4.1347   -4.3708    3.5363 C   0  0  0  0  0
    3.8201   -5.3969    2.6456 C   0  0  0  0  0
    3.9539   -5.1316    1.2942 C   0  0  0  0  0
    3.6653   -6.0043    0.1565 C   0  0  0  0  0
    3.4384   -7.1971    0.2419 O   0  0  0  0  0
    3.8034   -5.2413   -0.9957 N   0  0  0  0  0
    4.3546   -5.8353   -2.1870 C   0  0  0  0  0
    5.8088   -5.3936   -2.1039 C   0  0  0  0  0
    5.7952   -4.1672   -1.2916 N   0  0  0  0  0
    6.8142   -3.2490   -1.1227 C   0  0  0  0  0
    6.6611   -2.1941   -0.5068 O   0  0  0  0  0
    8.1516   -3.4434   -1.7490 C   0  0  0  0  0
    8.8058   -4.6751   -1.8358 C   0  0  0  0  0
   10.0640   -4.7509   -2.4359 C   0  0  0  0  0
   10.7019   -3.6129   -2.9090 C   0  0  0  0  0
   10.0781   -2.3827   -2.7781 C   0  0  0  0  0
    8.8120   -2.2891   -2.2066 C   0  0  0  0  0
   10.6901   -1.2683   -3.2003 F   0  0  0  0  0
   11.9135   -3.7017   -3.4743 F   0  0  0  0  0
   10.6587   -5.9466   -2.5441 F   0  0  0  0  0
    1.3105    0.0766   -3.3646 O   0  0  0  0  0
    0.4090    0.8512   -2.5817 C   0  0  0  0  0
    3.7718    0.5858   -4.3028 H   0  0  0  0  0
    3.2295   -0.7958   -5.2988 H   0  0  0  0  0
    4.8625   -0.7642   -4.6133 H   0  0  0  0  0
    0.5542   -1.3617   -1.1656 H   0  0  0  0  0
    1.9141   -3.0459   -0.0743 H   0  0  0  0  0
    5.0398   -2.4059   -2.9828 H   0  0  0  0  0
    5.0440   -1.9163    1.3302 H   0  0  0  0  0
    4.7985   -2.3263    3.7647 H   0  0  0  0  0
    4.0346   -4.5317    4.6075 H   0  0  0  0  0
    3.4725   -6.3644    2.9935 H   0  0  0  0  0
    4.2390   -6.9221   -2.2185 H   0  0  0  0  0
    3.8560   -5.3855   -3.0517 H   0  0  0  0  0
    6.2605   -5.2223   -3.0842 H   0  0  0  0  0
    6.3787   -6.1488   -1.5549 H   0  0  0  0  0
    8.3886   -5.5847   -1.4230 H   0  0  0  0  0
    8.3521   -1.3076   -2.1079 H   0  0  0  0  0
    0.0786    1.6958   -3.1942 H   0  0  0  0  0
    0.9005    1.2569   -1.6906 H   0  0  0  0  0
   -0.4787    0.2707   -2.3129 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 39  1  0  0  0
  8 20  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3353290

>  <PubChem CID>
118719502

>  <Formula>
C25H19F3N2O3

>  <Molecular Weight>
452.433000

>  <IUPAC Name>
(9bS)-9b-(4-methoxy-3-methylphenyl)-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>
CC1=C(C=CC(=C1)C23C4=CC=CC=C4C(=O)N2CCN3C(=O)C5=CC(=C(C(=C5)F)F)F)OC

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)[C@@]23C4=CC=CC=C4C(=O)N2CCN3C(=O)C5=CC(=C(C(=C5)F)F)F)OC

>  <InChI Std. ID>
InChI=1S/C25H19F3N2O3/c1-14-11-16(7-8-21(14)33-2)25-18-6-4-3-5-17(18)24(32)30(25)10-9-29(25)23(31)15-12-19(26)22(28)20(27)13-15/h3-8,11-13H,9-10H2,1-2H3/t25-/m0/s1

>  <InChI Key>
LYXGACOPHGGKEX-VWLOTQADSA-N

