
 CHEMBL208510

 61 62  0  0  0  0  0  0  0  0999 V2000
   -1.0461   -1.1414    0.0248 C   0  0  0  0  0
   -1.6218    0.0602    0.7566 C   0  0  0  0  0
   -0.4195    0.9481    0.9474 C   0  0  0  0  0
   -0.4597    2.1166    1.2986 O   0  0  0  0  0
    0.7252    0.1779    0.7304 N   0  0  0  0  0
    0.4022   -1.2225    0.5146 C   0  0  0  0  0
    1.2629   -1.9830   -0.5092 C   0  0  0  0  0
    2.6105   -2.4598    0.0387 C   0  0  0  0  0
    3.2663   -3.5692   -0.7995 C   0  0  0  0  0
    3.6629   -3.1063   -2.2133 C   0  0  0  0  0
    4.1650   -4.2391   -3.0809 C   0  0  0  0  0
    3.2605   -5.0509   -3.7802 C   0  0  0  0  0
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    5.0697   -6.3570   -4.6909 C   0  0  0  0  0
    5.9806   -5.5631   -3.9874 C   0  0  0  0  0
    5.5318   -4.5176   -3.1795 C   0  0  0  0  0
    2.6949   -6.8508   -5.1288 O   0  0  0  0  0
    3.0095   -8.1017   -5.7168 C   0  0  0  0  0
    1.8671   -8.8189   -5.8268 F   0  0  0  0  0
    3.5174   -7.9251   -6.9551 F   0  0  0  0  0
    3.8757   -8.8212   -4.9732 F   0  0  0  0  0
    4.4248   -4.0034   -0.0774 O   0  0  0  0  0
    2.0294    0.6669    1.1496 C   0  0  0  0  0
    2.7634    1.3565    0.0014 C   0  0  0  0  0
    4.1147    1.9062    0.4587 C   0  0  0  0  0
    4.8232    2.6578   -0.6694 C   0  0  0  0  0
    6.1637    3.2255   -0.2019 C   0  0  0  0  0
    6.8562    4.0040   -1.3132 C   0  0  0  0  0
    8.1705    4.5505   -0.8323 C   0  0  0  0  0
    8.3497    5.6223   -0.2760 O   0  0  0  0  0
    9.1905    3.6990   -1.0349 O   0  0  0  0  0
   -1.6088   -2.0592    0.2220 H   0  0  0  0  0
   -1.0813   -0.9530   -1.0563 H   0  0  0  0  0
   -2.0149   -0.2191    1.7389 H   0  0  0  0  0
   -2.3922    0.5635    0.1686 H   0  0  0  0  0
    0.4267   -1.7209    1.4923 H   0  0  0  0  0
    1.4206   -1.3606   -1.3976 H   0  0  0  0  0
    0.7011   -2.8684   -0.8352 H   0  0  0  0  0
    2.4818   -2.8346    1.0624 H   0  0  0  0  0
    3.3116   -1.6224    0.1142 H   0  0  0  0  0
    2.5883   -4.4287   -0.8555 H   0  0  0  0  0
    4.4407   -2.3344   -2.1530 H   0  0  0  0  0
    2.8095   -2.6448   -2.7232 H   0  0  0  0  0
    2.1919   -4.8601   -3.7027 H   0  0  0  0  0
    5.4677   -7.1538   -5.3126 H   0  0  0  0  0
    7.0466   -5.7682   -4.0602 H   0  0  0  0  0
    6.2570   -3.9270   -2.6247 H   0  0  0  0  0
    5.0811   -3.2870   -0.0960 H   0  0  0  0  0
    2.6082   -0.1588    1.5720 H   0  0  0  0  0
    1.8814    1.3874    1.9635 H   0  0  0  0  0
    2.1448    2.1748   -0.3884 H   0  0  0  0  0
    2.9093    0.6544   -0.8280 H   0  0  0  0  0
    4.7473    1.0808    0.8075 H   0  0  0  0  0
    3.9664    2.5821    1.3098 H   0  0  0  0  0
    4.1832    3.4747   -1.0242 H   0  0  0  0  0
    4.9851    1.9815   -1.5176 H   0  0  0  0  0
    6.8124    2.4097    0.1400 H   0  0  0  0  0
    6.0076    3.8831    0.6626 H   0  0  0  0  0
    6.2422    4.8450   -1.6508 H   0  0  0  0  0
    7.0311    3.3729   -2.1932 H   0  0  0  0  0
    9.9694    4.1644   -0.6636 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
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 13 17  1  0  0  0
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 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
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 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL208510

>  <PubChem CID>
44409717

>  <Formula>
C22H30F3NO5

>  <Molecular Weight>
445.479000

>  <IUPAC Name>
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethoxy)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CC2=CC(=CC=C2)OC(F)(F)F)O)CCCCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CC[C@H](CC2=CC(=CC=C2)OC(F)(F)F)O)CCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H30F3NO5/c23-22(24,25)31-19-7-5-6-16(15-19)14-18(27)11-9-17-10-12-20(28)26(17)13-4-2-1-3-8-21(29)30/h5-7,15,17-18,27H,1-4,8-14H2,(H,29,30)/t17-,18+/m0/s1

>  <InChI Key>
SWEULPXWCJTJIE-ZWKOTPCHSA-N

