
 CHEMBL1090285

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.2558    0.8910    2.6024 C   0  0  0  0  0
    3.6224    0.9586    3.2753 C   0  0  0  0  0
    3.8506   -0.2734    4.1406 C   0  0  0  0  0
    3.6869   -0.2031    5.5328 C   0  0  0  0  0
    3.8936   -1.3303    6.3454 C   0  0  0  0  0
    4.2673   -2.5446    5.7451 C   0  0  0  0  0
    4.4340   -2.6429    4.3556 C   0  0  0  0  0
    4.2212   -1.5016    3.5670 C   0  0  0  0  0
    4.8411   -3.9422    3.7013 C   0  0  0  0  0
    3.9461   -4.3537    2.7609 F   0  0  0  0  0
    6.0418   -3.8556    3.0668 F   0  0  0  0  0
    4.9577   -4.9767    4.5805 F   0  0  0  0  0
    3.7206   -1.2555    7.8444 C   0  0  0  0  0
    2.7528   -2.0990    8.2974 F   0  0  0  0  0
    4.8563   -1.5919    8.5158 F   0  0  0  0  0
    3.3762   -0.0159    8.2919 F   0  0  0  0  0
    4.6973    0.9983    2.3429 O   0  0  0  0  0
    4.8281    2.1216    1.4599 C   0  0  0  0  0
    5.9206    1.7010    0.4509 C   0  0  0  0  0
    7.1613    2.0349    1.1327 N   0  0  0  0  0
    6.9252    2.8342    2.3280 C   0  0  0  0  0
    5.5028    3.3766    2.0992 C   0  0  0  0  0
    4.7421    4.0198    3.2360 C   0  0  0  0  0
    5.2218    4.0721    4.5541 C   0  0  0  0  0
    4.4561    4.6573    5.5667 C   0  0  0  0  0
    3.2089    5.1903    5.2693 C   0  0  0  0  0
    2.7139    5.1607    3.9742 C   0  0  0  0  0
    3.4809    4.5863    2.9601 C   0  0  0  0  0
    2.4725    5.7349    6.2459 F   0  0  0  0  0
    8.0561    3.8514    2.4785 C   0  0  0  0  0
    9.3673    3.0749    2.5075 C   0  0  0  0  0
    9.4908    1.9871    1.7120 C   0  0  0  0  0
    8.3938    1.5432    0.8055 C   0  0  0  0  0
    8.6209    0.7867   -0.1304 O   0  0  0  0  0
   10.4332    3.4214    3.4846 C   0  0  0  0  0
   10.1303    4.0060    4.7256 C   0  0  0  0  0
   11.1283    4.2714    5.6721 C   0  0  0  0  0
   12.4576    3.9476    5.4016 C   0  0  0  0  0
   12.7853    3.3836    4.1690 C   0  0  0  0  0
   11.7852    3.1357    3.2200 C   0  0  0  0  0
   13.4716    4.1806    6.3867 C   0  0  0  0  0
   14.2868    4.3638    7.1924 N   0  0  0  0  0
    2.0352    1.8202    2.0685 H   0  0  0  0  0
    1.4591    0.7352    3.3379 H   0  0  0  0  0
    2.2123    0.0817    1.8658 H   0  0  0  0  0
    3.6659    1.8299    3.9273 H   0  0  0  0  0
    3.3986    0.7423    5.9931 H   0  0  0  0  0
    4.4310   -3.4229    6.3721 H   0  0  0  0  0
    4.3601   -1.5663    2.4865 H   0  0  0  0  0
    3.8856    2.3296    0.9471 H   0  0  0  0  0
    5.9046    0.6369    0.1973 H   0  0  0  0  0
    5.8768    2.3020   -0.4639 H   0  0  0  0  0
    6.9380    2.1413    3.1817 H   0  0  0  0  0
    5.5711    4.1498    1.3164 H   0  0  0  0  0
    6.1819    3.6436    4.8279 H   0  0  0  0  0
    4.8218    4.6936    6.5884 H   0  0  0  0  0
    1.7362    5.5822    3.7622 H   0  0  0  0  0
    3.0790    4.5733    1.9480 H   0  0  0  0  0
    8.0812    4.5412    1.6245 H   0  0  0  0  0
    7.8881    4.4642    3.3642 H   0  0  0  0  0
   10.3670    1.3522    1.6748 H   0  0  0  0  0
    9.1081    4.2398    5.0096 H   0  0  0  0  0
   10.8526    4.7163    6.6267 H   0  0  0  0  0
   13.8164    3.1234    3.9369 H   0  0  0  0  0
   12.0888    2.7024    2.2682 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 49  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
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 20 33  1  0  0  0
 20 21  1  0  0  0
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 21 30  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
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 26 27  1  0  0  0
 26 29  1  0  0  0
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 27 57  1  0  0  0
 28 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 62  1  0  0  0
 37 38  2  0  0  0
 37 63  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 64  1  0  0  0
 40 65  1  0  0  0
 41 42  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1090285

>  <PubChem CID>
46884432

>  <Formula>
C31H23F7N2O2

>  <Molecular Weight>
588.526000

>  <IUPAC Name>
4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]benzonitrile

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CN3C(C2C4=CC=C(C=C4)F)CC(=CC3=O)C5=CC=C(C=C5)C#N

>  <Isomeric SMILES>
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CN3C([C@@H]2C4=CC=C(C=C4)F)CC(=CC3=O)C5=CC=C(C=C5)C#N

>  <InChI Std. ID>
InChI=1S/C31H23F7N2O2/c1-17(21-10-23(30(33,34)35)14-24(11-21)31(36,37)38)42-27-16-40-26(29(27)20-6-8-25(32)9-7-20)12-22(13-28(40)41)19-4-2-18(15-39)3-5-19/h2-11,13-14,17,26-27,29H,12,16H2,1H3/t17-,26?,27+,29+/m1/s1

>  <InChI Key>
ATNGEEUVTIJBQN-QGYSTOEISA-N

