
 CHEMBL21204

 50 51  0  0  0  0  0  0  0  0999 V2000
   -0.7956    0.6751    2.7127 C   0  0  0  0  0
   -1.7159   -0.1595    1.8274 C   0  0  0  0  0
   -0.8192   -1.1831    1.1002 C   0  0  0  0  0
    0.4002   -1.2203    1.9944 C   0  0  0  0  0
    0.3889   -0.2097    2.8754 C   0  0  0  0  0
    1.4404   -2.2965    1.8636 C   0  0  0  0  0
    2.8659   -1.9021    2.2839 C   0  0  0  0  0
    3.4698   -0.7254    1.5002 C   0  0  0  0  0
    3.5772   -0.9622   -0.0020 C   0  0  0  0  0
    4.4232   -2.0813   -0.2462 O   0  0  0  0  0
    4.4913   -2.3952   -1.6310 C   0  0  0  0  0
    5.4343   -3.5509   -1.9256 C   0  0  0  0  0
    6.3742   -3.9461   -1.2565 O   0  0  0  0  0
    5.1459   -4.1469   -3.1050 O   0  0  0  0  0
   -0.5104   -0.7578   -0.3464 C   0  0  0  0  0
   -1.7296   -0.8281   -1.1633 N   0  0  0  0  0
   -1.6928   -0.3194   -2.7586 S   0  0  0  0  0
   -3.0749   -0.2005   -3.1765 O   0  0  0  0  0
   -0.7631    0.7781   -2.8740 O   0  0  0  0  0
   -0.9989   -1.7388   -3.5661 C   0  0  0  0  0
    0.3830   -1.7978   -3.7874 C   0  0  0  0  0
    0.9255   -2.9128   -4.4253 C   0  0  0  0  0
    0.0847   -3.9403   -4.8454 C   0  0  0  0  0
   -1.2913   -3.8768   -4.6416 C   0  0  0  0  0
   -1.8422   -2.7678   -4.0001 C   0  0  0  0  0
    0.6092   -5.0072   -5.4612 F   0  0  0  0  0
   -1.2695    0.9027    3.6716 H   0  0  0  0  0
   -0.5014    1.6115    2.2278 H   0  0  0  0  0
   -2.2988    0.4783    1.1550 H   0  0  0  0  0
   -2.4360   -0.6973    2.4581 H   0  0  0  0  0
   -1.3181   -2.1602    1.0970 H   0  0  0  0  0
    1.1471   -0.0269    3.6257 H   0  0  0  0  0
    1.4670   -2.6635    0.8319 H   0  0  0  0  0
    1.1202   -3.1518    2.4728 H   0  0  0  0  0
    3.5160   -2.7791    2.1755 H   0  0  0  0  0
    2.8789   -1.6535    3.3527 H   0  0  0  0  0
    4.4742   -0.5417    1.9009 H   0  0  0  0  0
    2.8910    0.1876    1.6742 H   0  0  0  0  0
    4.0064   -0.0746   -0.4802 H   0  0  0  0  0
    2.5899   -1.1380   -0.4399 H   0  0  0  0  0
    4.8510   -1.5256   -2.1921 H   0  0  0  0  0
    3.4896   -2.6731   -1.9769 H   0  0  0  0  0
    5.8051   -4.8715   -3.1605 H   0  0  0  0  0
    0.2326   -1.4343   -0.7809 H   0  0  0  0  0
   -0.0983    0.2576   -0.3622 H   0  0  0  0  0
   -2.6454   -0.7289   -0.7290 H   0  0  0  0  0
    1.0328   -0.9865   -3.4677 H   0  0  0  0  0
    1.9936   -2.9880   -4.6048 H   0  0  0  0  0
   -1.9235   -4.6892   -4.9869 H   0  0  0  0  0
   -2.9172   -2.7108   -3.8426 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL21204

>  <PubChem CID>
44273540

>  <Formula>
C18H24FNO5S

>  <Molecular Weight>
385.450000

>  <IUPAC Name>
2-[4-[(5S)-5-[[(4-fluorophenyl)sulfonylamino]methyl]cyclopenten-1-yl]butoxy]acetic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(C(=C1)CCCCOCC(=O)O)CNS(=O)(=O)C2=CC=C(C=C2)F

>  <Isomeric SMILES>
C1C[C@@H](C(=C1)CCCCOCC(=O)O)CNS(=O)(=O)C2=CC=C(C=C2)F

>  <InChI Std. ID>
InChI=1S/C18H24FNO5S/c19-16-7-9-17(10-8-16)26(23,24)20-12-15-6-3-5-14(15)4-1-2-11-25-13-18(21)22/h5,7-10,15,20H,1-4,6,11-13H2,(H,21,22)/t15-/m1/s1

>  <InChI Key>
BLXVKGGCYLNORA-OAHLLOKOSA-N

