
 SCHEMBL4534291

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.9098    3.6546    1.6873 C   0  0  0  0  0
    5.4101    2.3364    1.4920 O   0  0  0  0  0
    4.0874    2.1898    1.1604 C   0  0  0  0  0
    3.6331    0.8595    0.9842 C   0  0  0  0  0
    2.2591    0.6380    0.7067 C   0  0  0  0  0
    1.3981    1.7298    0.5090 C   0  0  0  0  0
    1.8712    3.0312    0.6699 C   0  0  0  0  0
    3.2043    3.2609    1.0043 C   0  0  0  0  0
   -0.2432    1.5614   -0.0058 Cl  0  0  0  0  0
    1.8569   -0.6639    0.5390 O   0  0  0  0  0
    0.7642   -1.0807    1.3537 C   0  0  0  0  0
    4.6295   -0.2805    1.1702 C   0  0  0  0  0
    4.5498   -0.8529    2.5853 C   0  0  0  0  0
    5.1072   -2.2563    2.4334 C   0  0  0  0  0
    4.8167   -2.6074    0.9864 C   0  0  0  0  0
    4.9299   -3.7210    0.4929 O   0  0  0  0  0
    4.4665   -1.4423    0.3165 N   0  0  0  0  0
    4.4453   -1.3692   -1.1375 C   0  0  0  0  0
    5.7712   -0.9283   -1.7081 C   0  0  0  0  0
    6.8088   -1.8496   -1.8866 C   0  0  0  0  0
    8.0584   -1.4241   -2.3406 C   0  0  0  0  0
    8.2990   -0.0735   -2.6055 C   0  0  0  0  0
    7.2578    0.8440   -2.4645 C   0  0  0  0  0
    6.0037    0.4192   -2.0140 C   0  0  0  0  0
    9.5785    0.2116   -2.9876 O   0  0  0  0  0
    9.9828    1.5687   -2.9385 C   0  0  0  0  0
   11.3233    1.6283   -3.1024 F   0  0  0  0  0
    9.4070    2.2780   -3.9335 F   0  0  0  0  0
    9.6845    2.1393   -1.7507 F   0  0  0  0  0
    6.4440   -2.2312    2.6956 F   0  0  0  0  0
    6.9695    3.5755    1.9484 H   0  0  0  0  0
    5.3987    4.1500    2.5194 H   0  0  0  0  0
    5.8367    4.2448    0.7680 H   0  0  0  0  0
    1.2054    3.8788    0.5241 H   0  0  0  0  0
    3.5224    4.2920    1.1229 H   0  0  0  0  0
   -0.1324   -1.1797    0.7349 H   0  0  0  0  0
    0.5753   -0.4177    2.2048 H   0  0  0  0  0
    1.0003   -2.0748    1.7462 H   0  0  0  0  0
    5.6548    0.0644    0.9893 H   0  0  0  0  0
    3.5132   -0.9055    2.9395 H   0  0  0  0  0
    5.1223   -0.2506    3.2982 H   0  0  0  0  0
    4.6260   -2.9615    3.1161 H   0  0  0  0  0
    3.6502   -0.6880   -1.4548 H   0  0  0  0  0
    4.1871   -2.3555   -1.5423 H   0  0  0  0  0
    6.6538   -2.9023   -1.6530 H   0  0  0  0  0
    8.8561   -2.1535   -2.4618 H   0  0  0  0  0
    7.3832    1.9002   -2.6839 H   0  0  0  0  0
    5.2111    1.1537   -1.8843 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
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  8 35  1  0  0  0
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 15 16  2  0  0  0
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 26 27  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL4534291

>  <PubChem CID>
69081778

>  <Formula>
C20H18ClF4NO4

>  <Molecular Weight>
447.811000

>  <IUPAC Name>
(3S,5S)-5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C(=C(C=C1)Cl)OC)C2CC(C(=O)N2CC3=CC=C(C=C3)OC(F)(F)F)F

>  <Isomeric SMILES>
COC1=C(C(=C(C=C1)Cl)OC)[C@@H]2C[C@@H](C(=O)N2CC3=CC=C(C=C3)OC(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C20H18ClF4NO4/c1-28-16-8-7-13(21)18(29-2)17(16)15-9-14(22)19(27)26(15)10-11-3-5-12(6-4-11)30-20(23,24)25/h3-8,14-15H,9-10H2,1-2H3/t14-,15-/m0/s1

>  <InChI Key>
ALKRIZHABJGFFB-GJZGRUSLSA-N

