
 CHEMBL1090438

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.1560    2.1116   -1.5761 C   0  0  0  0  0
    2.5079    2.4715   -0.9704 C   0  0  0  0  0
    2.6650    3.9818   -0.8771 C   0  0  0  0  0
    3.3430    4.6929   -1.8778 C   0  0  0  0  0
    3.5113    6.0853   -1.7880 C   0  0  0  0  0
    2.9983    6.7654   -0.6695 C   0  0  0  0  0
    2.3110    6.0773    0.3400 C   0  0  0  0  0
    2.1350    4.6920    0.2117 C   0  0  0  0  0
    1.7719    6.7871    1.5590 C   0  0  0  0  0
    0.4181    6.6995    1.6603 F   0  0  0  0  0
    2.2683    6.2654    2.7165 F   0  0  0  0  0
    2.0689    8.1152    1.5911 F   0  0  0  0  0
    4.2364    6.8577   -2.8665 C   0  0  0  0  0
    3.4553    7.8191   -3.4303 F   0  0  0  0  0
    5.3374    7.5001   -2.3887 F   0  0  0  0  0
    4.6737    6.0785   -3.8937 F   0  0  0  0  0
    2.5722    1.8892    0.3396 O   0  0  0  0  0
    3.8997    1.7305    0.8227 C   0  0  0  0  0
    4.4644    0.3233    0.6102 C   0  0  0  0  0
    5.5361    0.2545    1.5851 N   0  0  0  0  0
    5.3856    1.2436    2.6455 C   0  0  0  0  0
    4.0320    1.9351    2.3566 C   0  0  0  0  0
    2.8561    1.3917    3.1694 C   0  0  0  0  0
    2.7501    0.0460    3.5635 C   0  0  0  0  0
    1.6497   -0.4013    4.2997 C   0  0  0  0  0
    0.6409    0.4896    4.6372 C   0  0  0  0  0
    0.7134    1.8214    4.2564 C   0  0  0  0  0
    1.8181    2.2716    3.5298 C   0  0  0  0  0
   -0.4152    0.0576    5.3385 F   0  0  0  0  0
    6.6060    2.1734    2.6359 C   0  0  0  0  0
    7.8817    1.3340    2.6779 C   0  0  0  0  0
    7.8680    0.0879    2.1574 C   0  0  0  0  0
    6.7056   -0.4198    1.3720 C   0  0  0  0  0
    6.8580   -1.3078    0.5417 O   0  0  0  0  0
    9.0891    2.0091    3.3253 C   0  0  0  0  0
   10.1060    1.0882    4.0273 C   0  0  0  0  0
   11.1849    0.5221    3.1100 C   0  0  0  0  0
   11.7696    1.5386    2.3026 O   0  0  0  0  0
   10.8056    2.1757    1.4678 C   0  0  0  0  0
    9.8036    2.9351    2.3262 C   0  0  0  0  0
    1.0470    1.0233   -1.6384 H   0  0  0  0  0
    1.0422    2.5303   -2.5815 H   0  0  0  0  0
    0.3289    2.4748   -0.9556 H   0  0  0  0  0
    3.2998    2.0401   -1.5964 H   0  0  0  0  0
    3.7461    4.1588   -2.7389 H   0  0  0  0  0
    3.1378    7.8451   -0.5897 H   0  0  0  0  0
    1.5837    4.1508    0.9813 H   0  0  0  0  0
    4.5764    2.4533    0.3437 H   0  0  0  0  0
    3.7290   -0.4592    0.8224 H   0  0  0  0  0
    4.8379    0.1735   -0.4075 H   0  0  0  0  0
    5.3788    0.7133    3.6069 H   0  0  0  0  0
    4.1097    3.0069    2.5825 H   0  0  0  0  0
    3.5158   -0.6819    3.3041 H   0  0  0  0  0
    1.5738   -1.4397    4.6062 H   0  0  0  0  0
   -0.0892    2.5007    4.5247 H   0  0  0  0  0
    1.8586    3.3192    3.2414 H   0  0  0  0  0
    6.6268    2.8054    1.7400 H   0  0  0  0  0
    6.5440    2.8346    3.5077 H   0  0  0  0  0
    8.7266   -0.5664    2.1326 H   0  0  0  0  0
    8.6793    2.6447    4.1236 H   0  0  0  0  0
    9.6034    0.2812    4.5727 H   0  0  0  0  0
   10.6171    1.6997    4.7843 H   0  0  0  0  0
   11.9829    0.0832    3.7184 H   0  0  0  0  0
   10.8096   -0.2768    2.4651 H   0  0  0  0  0
   11.3423    2.8746    0.8181 H   0  0  0  0  0
   10.3205    1.4347    0.8219 H   0  0  0  0  0
   10.3511    3.6936    2.9007 H   0  0  0  0  0
    9.0918    3.4705    1.6878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 47  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 48  1  0  0  0
 19 20  1  0  0  0
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 21 30  1  0  0  0
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 22 23  1  0  0  0
 22 52  1  0  0  0
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 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
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 32 59  1  0  0  0
 33 34  2  0  0  0
 35 40  1  0  0  0
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 35 60  1  0  0  0
 36 37  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
 37 38  1  0  0  0
 37 63  1  0  0  0
 37 64  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 65  1  0  0  0
 39 66  1  0  0  0
 40 67  1  0  0  0
 40 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1090438

>  <PubChem CID>
24888943

>  <Formula>
C29H28F7NO3

>  <Molecular Weight>
571.536000

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

>  <XlogP>
5.5

>  <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)C5CCOCC5

>  <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)C5CCOCC5

>  <InChI Std. ID>
InChI=1S/C29H28F7NO3/c1-16(19-10-21(28(31,32)33)14-22(11-19)29(34,35)36)40-25-15-37-24(27(25)18-2-4-23(30)5-3-18)12-20(13-26(37)38)17-6-8-39-9-7-17/h2-5,10-11,13-14,16-17,24-25,27H,6-9,12,15H2,1H3/t16-,24?,25+,27+/m1/s1

>  <InChI Key>
AOFHRGLJDIIBPP-SAYLLPIZSA-N

