
 CHEMBL3893847

 71 73  0  0  0  0  0  0  0  0999 V2000
    1.1450    0.1973   -0.2740 C   0  0  0  0  0
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    9.3926    2.6847    9.6318 O   0  0  0  0  0
    8.4222    2.4465   11.6209 O   0  0  0  0  0
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    1.1993    4.8099    5.6277 F   0  0  0  0  0
    4.7215    1.1769    0.5415 O   0  0  0  0  0
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    0.7835    1.0512   -0.8567 H   0  0  0  0  0
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    2.8128    0.5542   -2.4172 H   0  0  0  0  0
    2.5726   -1.1447   -2.0377 H   0  0  0  0  0
    4.9573   -1.2338   -1.1607 H   0  0  0  0  0
    5.1822    0.4152   -1.7647 H   0  0  0  0  0
    4.5648   -0.3238   -4.0631 H   0  0  0  0  0
    4.3576   -1.9769   -3.4793 H   0  0  0  0  0
    6.7548   -2.0254   -2.7570 H   0  0  0  0  0
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    6.1464   -2.7505   -5.0996 H   0  0  0  0  0
    8.0919   -4.1370   -4.4226 H   0  0  0  0  0
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   11.9920   -2.7326   -5.5349 H   0  0  0  0  0
   11.0416   -0.5078   -6.0829 H   0  0  0  0  0
    8.6241   -0.0862   -5.8058 H   0  0  0  0  0
    3.3495    2.1755   -0.5754 H   0  0  0  0  0
    1.7066    2.4721    1.1975 H   0  0  0  0  0
    4.1796    1.8020    2.8709 H   0  0  0  0  0
    3.2766    3.4905    4.3524 H   0  0  0  0  0
    0.5800    3.1845    2.8935 H   0  0  0  0  0
    1.5233    4.6686    3.1580 H   0  0  0  0  0
    3.4606    0.3311    4.6276 H   0  0  0  0  0
    2.2341    0.1072    5.8738 H   0  0  0  0  0
    3.2605    1.9848    7.2179 H   0  0  0  0  0
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    5.2732   -0.2100    6.4748 H   0  0  0  0  0
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    5.9164    1.6251   11.5684 H   0  0  0  0  0
    9.3133    2.8104   11.8004 H   0  0  0  0  0
    4.7521    0.3712    1.0830 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3893847

>  <PubChem CID>
90054392

>  <Formula>
C28H35F2NO4S

>  <Molecular Weight>
519.648000

>  <IUPAC Name>
5-[3-[(5R)-3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CCCCCC1=CC=CC=C1)C(C=CC2CC(C(=O)N2CCCC3=CC=C(S3)C(=O)O)(F)F)O

>  <Isomeric SMILES>
C[C@@H](CCCCCC1=CC=CC=C1)[C@H](/C=C/[C@H]2CC(C(=O)N2CCCC3=CC=C(S3)C(=O)O)(F)F)O

>  <InChI Std. ID>
InChI=1S/C28H35F2NO4S/c1-20(9-4-2-5-10-21-11-6-3-7-12-21)24(32)16-14-22-19-28(29,30)27(35)31(22)18-8-13-23-15-17-25(36-23)26(33)34/h3,6-7,11-12,14-17,20,22,24,32H,2,4-5,8-10,13,18-19H2,1H3,(H,33,34)/b16-14+/t20-,22-,24-/m0/s1

>  <InChI Key>
AGGYHZMNJSBHQQ-VDRBLYDVSA-N

