
 CHEMBL280396

 53 54  0  0  0  0  0  0  0  0999 V2000
    9.2204    3.9936    4.0207 C   0  0  0  0  0
    8.8260    3.1043    2.8779 C   0  0  0  0  0
    8.1348    1.9075    3.1109 C   0  0  0  0  0
    7.7404    1.1001    2.0425 C   0  0  0  0  0
    8.0394    1.4965    0.7364 C   0  0  0  0  0
    8.7082    2.6950    0.4867 C   0  0  0  0  0
    9.0987    3.4969    1.5595 C   0  0  0  0  0
    7.5292    0.4670   -0.6137 S   0  0  0  0  0
    6.1131    0.2240   -0.4464 O   0  0  0  0  0
    8.0731    0.9944   -1.8436 O   0  0  0  0  0
    8.3087   -0.9922   -0.2805 N   0  0  0  0  0
    9.6322   -1.2564   -0.8709 C   0  0  0  0  0
   10.7020   -0.3393   -0.2871 C   0  0  0  0  0
   11.9897   -1.0686   -0.6122 C   0  0  0  0  0
   11.6592   -2.5343   -0.3427 C   0  0  0  0  0
   10.1264   -2.6799   -0.5086 C   0  0  0  0  0
    9.7074   -3.7626   -1.5172 C   0  0  0  0  0
    8.2197   -3.9734   -1.5777 C   0  0  0  0  0
    7.4595   -3.6271   -2.6284 C   0  0  0  0  0
    5.9693   -3.8120   -2.6813 C   0  0  0  0  0
    5.2594   -2.4884   -2.4071 C   0  0  0  0  0
    3.7454   -2.6344   -2.4559 C   0  0  0  0  0
    3.0780   -1.3464   -2.0688 C   0  0  0  0  0
    2.5738   -1.0937   -0.9879 O   0  0  0  0  0
    3.0775   -0.4403   -3.0645 O   0  0  0  0  0
   12.4242   -3.3861   -1.1788 O   0  0  0  0  0
    9.2359    3.4414    4.9663 H   0  0  0  0  0
    8.5107    4.8216    4.1124 H   0  0  0  0  0
   10.2254    4.3986    3.8626 H   0  0  0  0  0
    7.8954    1.5991    4.1264 H   0  0  0  0  0
    7.2018    0.1750    2.2315 H   0  0  0  0  0
    8.9248    3.0116   -0.5306 H   0  0  0  0  0
    9.6146    4.4345    1.3629 H   0  0  0  0  0
    7.6335   -1.7587   -0.3227 H   0  0  0  0  0
    9.5849   -1.1546   -1.9623 H   0  0  0  0  0
   10.5895   -0.2332    0.7986 H   0  0  0  0  0
   10.6871    0.6602   -0.7308 H   0  0  0  0  0
   12.2687   -0.9090   -1.6605 H   0  0  0  0  0
   12.8266   -0.7208    0.0011 H   0  0  0  0  0
   11.9234   -2.7811    0.6918 H   0  0  0  0  0
    9.7200   -2.9526    0.4763 H   0  0  0  0  0
   10.1622   -4.7205   -1.2358 H   0  0  0  0  0
   10.0945   -3.5149   -2.5139 H   0  0  0  0  0
    7.7586   -4.4311   -0.7038 H   0  0  0  0  0
    7.9176   -3.1691   -3.5036 H   0  0  0  0  0
    5.6493   -4.5653   -1.9512 H   0  0  0  0  0
    5.6951   -4.1949   -3.6714 H   0  0  0  0  0
    5.5846   -1.7267   -3.1276 H   0  0  0  0  0
    5.5492   -2.1243   -1.4151 H   0  0  0  0  0
    3.4073   -3.4090   -1.7578 H   0  0  0  0  0
    3.4001   -2.9316   -3.4521 H   0  0  0  0  0
    2.6724    0.3533   -2.6562 H   0  0  0  0  0
   12.3827   -3.0579   -2.0929 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL280396

>  <PubChem CID>
44273278

>  <Formula>
C19H27NO5S

>  <Molecular Weight>
381.487000

>  <IUPAC Name>
(Z)-7-[(1S,2R,5R)-2-hydroxy-5-[(4-methylphenyl)sulfonylamino]cyclopentyl]hept-5-enoic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2CCC(C2CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H]([C@H]2C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C19H27NO5S/c1-14-8-10-15(11-9-14)26(24,25)20-17-12-13-18(21)16(17)6-4-2-3-5-7-19(22)23/h2,4,8-11,16-18,20-21H,3,5-7,12-13H2,1H3,(H,22,23)/b4-2-/t16-,17+,18+/m0/s1

>  <InChI Key>
AHIGENLQAMBSQQ-ONJMKARJSA-N

