
 CHEMBL517391

 54 57  0  0  0  0  0  0  0  0999 V2000
   10.3126   -7.7086    8.6881 C   0  0  0  0  0
    9.7094   -6.5244    8.0476 C   0  0  0  0  0
    9.0481   -5.4160    8.5248 C   0  0  0  0  0
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    9.7924   -6.4699    6.6911 O   0  0  0  0  0
    9.1567   -5.0829    4.8407 C   0  0  0  0  0
    8.5466   -3.9459    4.2929 C   0  0  0  0  0
    8.5218   -3.7168    2.9179 C   0  0  0  0  0
    9.1365   -4.6317    2.0644 C   0  0  0  0  0
    9.7254   -5.7906    2.5745 C   0  0  0  0  0
    9.7418   -6.0050    3.9545 C   0  0  0  0  0
    9.0729   -4.3778    0.3087 S   0  0  0  0  0
    9.1820   -5.6822   -0.3074 O   0  0  0  0  0
    7.9368   -3.5235    0.0413 O   0  0  0  0  0
   10.4680   -3.5008   -0.0408 N   0  0  0  0  0
   10.5942   -2.1232    0.4797 C   0  0  0  0  0
   11.6516   -2.1923    1.5837 C   0  0  0  0  0
   12.3909   -3.5133    1.3780 C   0  0  0  0  0
   11.8017   -4.1432    0.1086 C   0  0  0  0  0
   12.6605   -3.8494   -1.1472 C   0  0  0  0  0
   13.6281   -3.0875   -1.1103 O   0  0  0  0  0
   12.3134   -4.4842   -2.3214 N   0  0  0  0  0
   11.1996   -5.3944   -2.5430 C   0  0  0  0  0
   11.4422   -5.9784   -3.9275 C   0  0  0  0  0
   12.1278   -4.8238   -4.6572 C   0  0  0  0  0
   13.0375   -4.2438   -3.5610 C   0  0  0  0  0
   12.7973   -5.2680   -5.8742 N   0  0  0  0  0
   12.5663   -1.1089    1.5292 O   0  0  0  0  0
    7.9624   -3.0307    5.0805 F   0  0  0  0  0
   10.3153   -7.6078    9.7775 H   0  0  0  0  0
   11.3468   -7.8406    8.3553 H   0  0  0  0  0
    9.7487   -8.6098    8.4285 H   0  0  0  0  0
    8.8347   -5.1944    9.5610 H   0  0  0  0  0
    8.1752   -3.6985    7.3848 H   0  0  0  0  0
    8.0153   -2.8344    2.5374 H   0  0  0  0  0
   10.1660   -6.5341    1.9125 H   0  0  0  0  0
   10.2100   -6.9120    4.3356 H   0  0  0  0  0
    9.6517   -1.7235    0.8639 H   0  0  0  0  0
   10.9065   -1.4613   -0.3364 H   0  0  0  0  0
   11.1839   -2.1786    2.5742 H   0  0  0  0  0
   13.4786   -3.3944    1.3416 H   0  0  0  0  0
   12.1776   -4.1692    2.2303 H   0  0  0  0  0
   11.7462   -5.2289    0.2295 H   0  0  0  0  0
   10.2773   -4.8068   -2.5295 H   0  0  0  0  0
   11.1749   -6.1695   -1.7750 H   0  0  0  0  0
   12.1107   -6.8453   -3.8490 H   0  0  0  0  0
   10.5153   -6.3045   -4.4087 H   0  0  0  0  0
   11.3706   -4.0756   -4.9247 H   0  0  0  0  0
   13.9918   -4.7796   -3.4932 H   0  0  0  0  0
   13.2413   -3.1775   -3.7022 H   0  0  0  0  0
   13.4849   -5.9878   -5.6533 H   0  0  0  0  0
   13.3196   -4.4931   -6.2819 H   0  0  0  0  0
   12.0670   -0.2765    1.5895 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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
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 13 14  2  0  0  0
 16 20  1  0  0  0
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 19 43  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL517391

>  <PubChem CID>
44570967

>  <Formula>
C20H24FN3O5S

>  <Molecular Weight>
437.486000

>  <IUPAC Name>
[(3R)-3-aminopyrrolidin-1-yl]-[(2S,4S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonyl-4-hydroxypyrrolidin-2-yl]methanone

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(O1)C2=C(C=C(C=C2)S(=O)(=O)N3CC(CC3C(=O)N4CCC(C4)N)O)F

>  <Isomeric SMILES>
CC1=CC=C(O1)C2=C(C=C(C=C2)S(=O)(=O)N3C[C@H](C[C@H]3C(=O)N4CC[C@H](C4)N)O)F

>  <InChI Std. ID>
InChI=1S/C20H24FN3O5S/c1-12-2-5-19(29-12)16-4-3-15(9-17(16)21)30(27,28)24-11-14(25)8-18(24)20(26)23-7-6-13(22)10-23/h2-5,9,13-14,18,25H,6-8,10-11,22H2,1H3/t13-,14+,18+/m1/s1

>  <InChI Key>
AVJHHZKCFDWAHM-GLJUWKHASA-N

