
 CHEMBL19540

 53 54  0  0  0  0  0  0  0  0999 V2000
    8.7098    5.2320    1.9512 C   0  0  0  0  0
    8.3456    3.9654    1.2328 C   0  0  0  0  0
    7.9825    3.9943   -0.1202 C   0  0  0  0  0
    7.6677    2.8125   -0.7929 C   0  0  0  0  0
    7.7144    1.5950   -0.1089 C   0  0  0  0  0
    8.0831    1.5494    1.2371 C   0  0  0  0  0
    8.4087    2.7342    1.9009 C   0  0  0  0  0
    7.3025    0.1088   -0.9791 S   0  0  0  0  0
    5.9662   -0.2604   -0.5666 O   0  0  0  0  0
    7.6562    0.2740   -2.3707 O   0  0  0  0  0
    8.3184   -1.0652   -0.3254 N   0  0  0  0  0
    9.6524   -1.2831   -0.8977 C   0  0  0  0  0
   10.6728   -0.3272   -0.2961 C   0  0  0  0  0
   11.9930   -1.0073   -0.6039 C   0  0  0  0  0
   11.7171   -2.4959   -0.3899 C   0  0  0  0  0
   10.1852   -2.6802   -0.5089 C   0  0  0  0  0
    9.6824   -3.7629   -1.4745 C   0  0  0  0  0
   10.0327   -5.1550   -1.0316 C   0  0  0  0  0
    9.1451   -6.0421   -0.5557 C   0  0  0  0  0
    9.5186   -7.4351   -0.1360 C   0  0  0  0  0
    9.5952   -7.5503    1.3851 C   0  0  0  0  0
   10.0098   -8.9525    1.8116 C   0  0  0  0  0
   10.1737   -9.0179    3.3016 C   0  0  0  0  0
   11.1913   -8.7728    3.9272 O   0  0  0  0  0
    9.0344   -9.3456    3.9379 O   0  0  0  0  0
   12.4859   -3.2695   -1.2939 O   0  0  0  0  0
    8.2900    6.1084    1.4462 H   0  0  0  0  0
    9.7980    5.3402    1.9915 H   0  0  0  0  0
    8.3125    5.2237    2.9716 H   0  0  0  0  0
    7.9359    4.9397   -0.6573 H   0  0  0  0  0
    7.3769    2.8499   -1.8407 H   0  0  0  0  0
    8.1194    0.6052    1.7735 H   0  0  0  0  0
    8.7053    2.6951    2.9473 H   0  0  0  0  0
    7.7810   -1.8771   -0.0186 H   0  0  0  0  0
    9.6370   -1.1951   -1.9902 H   0  0  0  0  0
   10.5417   -0.2311    0.7886 H   0  0  0  0  0
   10.6185    0.6736   -0.7347 H   0  0  0  0  0
   12.2943   -0.8074   -1.6393 H   0  0  0  0  0
   12.8006   -0.6473    0.0415 H   0  0  0  0  0
   12.0263   -2.7831    0.6223 H   0  0  0  0  0
    9.8112   -2.9209    0.4982 H   0  0  0  0  0
   10.0908   -3.6007   -2.4794 H   0  0  0  0  0
    8.5930   -3.6758   -1.5774 H   0  0  0  0  0
   11.0804   -5.4417   -1.1172 H   0  0  0  0  0
    8.0962   -5.7691   -0.4618 H   0  0  0  0  0
   10.4797   -7.7232   -0.5796 H   0  0  0  0  0
    8.7709   -8.1330   -0.5316 H   0  0  0  0  0
    8.6247   -7.2991    1.8322 H   0  0  0  0  0
   10.3148   -6.8200    1.7783 H   0  0  0  0  0
   10.9648   -9.2398    1.3564 H   0  0  0  0  0
    9.2741   -9.7004    1.4946 H   0  0  0  0  0
    9.2800   -9.3283    4.8867 H   0  0  0  0  0
   12.3192   -2.9605   -2.2002 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>
CHEMBL19540

>  <PubChem CID>
15018465

>  <Formula>
C19H27NO5S

>  <Molecular Weight>
381.487000

>  <IUPAC Name>
(Z)-7-[(1R,2S,5S)-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+/m1/s1

>  <InChI Key>
AHIGENLQAMBSQQ-UACZKXNTSA-N

