
 CHEMBL400148

 60 63  0  0  0  0  0  0  0  0999 V2000
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    0.1967   -4.4886   -4.6825 C   0  0  0  0  0
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    2.3722    1.8214    1.3835 H   0  0  0  0  0
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    1.6106    0.4331    0.6050 H   0  0  0  0  0
    4.5199    1.3713    0.1764 H   0  0  0  0  0
    3.3894   -1.2487   -0.2926 H   0  0  0  0  0
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    2.3779    1.3092   -3.4124 H   0  0  0  0  0
    3.0882   -1.0592   -5.1362 H   0  0  0  0  0
    1.5287   -0.9177   -4.2958 H   0  0  0  0  0
    2.1896   -3.1616   -5.6647 H   0  0  0  0  0
    4.3692   -3.3139   -4.6872 H   0  0  0  0  0
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    0.5470   -4.8603   -5.6421 H   0  0  0  0  0
  1  2  1  0  0  0
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  6  7  2  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL400148

>  <PubChem CID>
44444685

>  <Formula>
C26H24F7NO2

>  <Molecular Weight>
515.472000

>  <IUPAC Name>
3-[(3S,4R)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)pyrrolidin-1-yl]-5-methylcyclopent-2-en-1-one

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1CC(=CC1=O)N2CC(C(C2)OC(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC1CC(=CC1=O)N2C[C@H]([C@@H](C2)O[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C26H24F7NO2/c1-14-7-21(11-23(14)35)34-12-22(16-3-5-20(27)6-4-16)24(13-34)36-15(2)17-8-18(25(28,29)30)10-19(9-17)26(31,32)33/h3-6,8-11,14-15,22,24H,7,12-13H2,1-2H3/t14?,15-,22+,24-/m1/s1

>  <InChI Key>
ADVMQYYUVBVGSB-OGINWGRTSA-N

