
 CHEMBL480037

 54 57  0  0  0  0  0  0  0  0999 V2000
    7.7857   -3.7361    9.0554 C   0  0  0  0  0
    7.9553   -4.7980    8.0447 C   0  0  0  0  0
    7.9363   -6.1724    8.0966 C   0  0  0  0  0
    8.1595   -6.6212    6.7707 C   0  0  0  0  0
    8.3012   -5.4957    5.9809 C   0  0  0  0  0
    8.1799   -4.3822    6.7686 O   0  0  0  0  0
    8.5247   -5.2508    4.5570 C   0  0  0  0  0
    8.7500   -6.3003    3.6556 C   0  0  0  0  0
    8.9357   -6.0719    2.2906 C   0  0  0  0  0
    8.8895   -4.7669    1.7996 C   0  0  0  0  0
    8.6394   -3.7032    2.6679 C   0  0  0  0  0
    8.4826   -3.9447    4.0391 C   0  0  0  0  0
    8.9605   -4.4830    0.0434 S   0  0  0  0  0
    8.9292   -5.7819   -0.5929 O   0  0  0  0  0
    7.9559   -3.4855   -0.2532 O   0  0  0  0  0
   10.4683   -3.8054   -0.2496 N   0  0  0  0  0
   10.7672   -2.4357    0.2143 C   0  0  0  0  0
   11.7804   -2.6047    1.3466 C   0  0  0  0  0
   12.3838   -3.9961    1.1603 C   0  0  0  0  0
   11.6972   -4.6108   -0.0668 C   0  0  0  0  0
   12.5663   -4.4633   -1.3372 C   0  0  0  0  0
   13.4364   -3.5918   -1.4234 O   0  0  0  0  0
   12.3320   -5.3172   -2.3935 N   0  0  0  0  0
   11.3033   -6.3402   -2.5110 C   0  0  0  0  0
   11.7200   -7.1579   -3.7271 C   0  0  0  0  0
   12.3476   -6.0990   -4.6345 C   0  0  0  0  0
   13.0995   -5.2128   -3.6272 C   0  0  0  0  0
   13.1633   -6.6896   -5.6900 N   0  0  0  0  0
   12.7994   -1.6198    1.3289 O   0  0  0  0  0
    8.7757   -7.5738    4.0782 F   0  0  0  0  0
    7.4822   -4.1552   10.0201 H   0  0  0  0  0
    7.0184   -3.0226    8.7389 H   0  0  0  0  0
    8.7246   -3.1922    9.1989 H   0  0  0  0  0
    7.7756   -6.7777    8.9775 H   0  0  0  0  0
    8.2023   -7.6478    6.4339 H   0  0  0  0  0
    9.0705   -6.9249    1.6309 H   0  0  0  0  0
    8.5349   -2.6863    2.2964 H   0  0  0  0  0
    8.2932   -3.1000    4.6993 H   0  0  0  0  0
    9.8829   -1.8893    0.5502 H   0  0  0  0  0
   11.1870   -1.8608   -0.6199 H   0  0  0  0  0
   11.2876   -2.5451    2.3216 H   0  0  0  0  0
   13.4765   -3.9806    1.0794 H   0  0  0  0  0
   12.1410   -4.6031    2.0413 H   0  0  0  0  0
   11.4992   -5.6684    0.1212 H   0  0  0  0  0
   10.3522   -5.8325   -2.6957 H   0  0  0  0  0
   11.2365   -6.9491   -1.6072 H   0  0  0  0  0
   12.4641   -7.9085   -3.4303 H   0  0  0  0  0
   10.8759   -7.6772   -4.1903 H   0  0  0  0  0
   11.5450   -5.5115   -5.0982 H   0  0  0  0  0
   14.1084   -5.5890   -3.4203 H   0  0  0  0  0
   13.1744   -4.1728   -3.9610 H   0  0  0  0  0
   13.9102   -7.2519   -5.2829 H   0  0  0  0  0
   13.6259   -5.9502   -6.2192 H   0  0  0  0  0
   12.3854   -0.7404    1.3385 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
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
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 17 40  1  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
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 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
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 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL480037

>  <PubChem CID>
44570966

>  <Formula>
C20H24FN3O5S

>  <Molecular Weight>
437.486000

>  <IUPAC Name>
[(3R)-3-aminopyrrolidin-1-yl]-[(2S,4R)-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-LBTNJELSSA-N

