
 CHEMBL3889508

 65 66  0  0  0  0  0  0  0  0999 V2000
   12.4041    3.7429   -8.8982 C   0  0  0  0  0
   13.1458    4.8010   -7.6766 S   0  0  0  0  0
   12.7395    4.3383   -6.3721 O   0  0  0  0  0
   14.5437    4.9502   -8.0188 O   0  0  0  0  0
   12.4406    6.2574   -8.0096 N   0  0  0  0  0
   11.2404    6.8291   -7.5626 C   0  0  0  0  0
   10.9453    7.9465   -7.9697 O   0  0  0  0  0
   10.3596    6.0859   -6.5914 C   0  0  0  0  0
   10.7945    6.3669   -5.1563 C   0  0  0  0  0
   10.1752    5.3645   -4.1848 C   0  0  0  0  0
   10.7679    5.5161   -2.8157 C   0  0  0  0  0
   10.1511    6.1366   -1.8001 C   0  0  0  0  0
   10.7458    6.2869   -0.4303 C   0  0  0  0  0
   11.2930    7.6983   -0.1785 C   0  0  0  0  0
   10.2669    8.8325   -0.3069 C   0  0  0  0  0
   10.9597    9.9965    0.3860 C   0  0  0  0  0
   11.6539    9.3666    1.5954 C   0  0  0  0  0
   11.8455    7.8587    1.2612 C   0  0  0  0  0
   13.2316    7.3310    1.5687 C   0  0  0  0  0
   14.1758    6.9544    0.6898 C   0  0  0  0  0
   15.5859    6.4984    0.9712 C   0  0  0  0  0
   15.9987    6.2767    2.4436 C   0  0  0  0  0
   17.4266    6.3110    2.5930 O   0  0  0  0  0
   18.0290    7.5398    2.6277 C   0  0  0  0  0
   19.3659    7.5499    2.2218 C   0  0  0  0  0
   20.1004    8.7374    2.2200 C   0  0  0  0  0
   19.5034    9.9236    2.6392 C   0  0  0  0  0
   18.1753    9.9187    3.0602 C   0  0  0  0  0
   17.4384    8.7298    3.0563 C   0  0  0  0  0
   15.7632    5.2843    0.2312 O   0  0  0  0  0
   12.8556   10.0627    1.8937 O   0  0  0  0  0
    9.0261    8.5257    0.3145 O   0  0  0  0  0
   12.6651    4.1107   -9.8921 H   0  0  0  0  0
   11.3228    3.7307   -8.7537 H   0  0  0  0  0
   12.8070    2.7374   -8.7568 H   0  0  0  0  0
   13.0142    6.8678   -8.5882 H   0  0  0  0  0
   10.3585    5.0190   -6.8301 H   0  0  0  0  0
    9.3278    6.4290   -6.7367 H   0  0  0  0  0
   10.4930    7.3864   -4.8807 H   0  0  0  0  0
   11.8877    6.3514   -5.0711 H   0  0  0  0  0
   10.3584    4.3375   -4.5231 H   0  0  0  0  0
    9.0867    5.4965   -4.1588 H   0  0  0  0  0
   11.7601    5.0906   -2.6723 H   0  0  0  0  0
    9.1613    6.5664   -1.9479 H   0  0  0  0  0
   11.5501    5.5541   -0.2891 H   0  0  0  0  0
    9.9749    6.0311    0.3071 H   0  0  0  0  0
   12.0886    7.9090   -0.9057 H   0  0  0  0  0
   10.0591    9.0701   -1.3552 H   0  0  0  0  0
   11.6997   10.4556   -0.2812 H   0  0  0  0  0
   10.2600   10.7778    0.6995 H   0  0  0  0  0
   11.0065    9.4549    2.4760 H   0  0  0  0  0
   11.1649    7.3049    1.9253 H   0  0  0  0  0
   13.4492    7.3117    2.6353 H   0  0  0  0  0
   13.9640    6.9997   -0.3772 H   0  0  0  0  0
   16.2594    7.2280    0.5081 H   0  0  0  0  0
   15.6939    5.2704    2.7553 H   0  0  0  0  0
   15.5226    6.9637    3.1453 H   0  0  0  0  0
   19.8359    6.6257    1.8944 H   0  0  0  0  0
   21.1368    8.7336    1.8935 H   0  0  0  0  0
   20.0734   10.8489    2.6448 H   0  0  0  0  0
   17.7114   10.8409    3.4016 H   0  0  0  0  0
   16.4174    8.7741    3.4169 H   0  0  0  0  0
   15.1678    4.6194    0.6157 H   0  0  0  0  0
   13.4833    9.9048    1.1662 H   0  0  0  0  0
    9.1271    8.5181    1.2807 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  8  1  0  0  0
  6  7  2  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
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 30  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3889508

>  <PubChem CID>
14429703

>  <Formula>
C23H33NO7S

>  <Molecular Weight>
467.577000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)NC(=O)CCCC=CCC1C(CC(C1C=CC(COC2=CC=CC=C2)O)O)O

>  <Isomeric SMILES>
CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC=C2)O)O)O

>  <InChI Std. ID>
InChI=1S/C23H33NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-22,25-27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,21+,22-/m1/s1

>  <InChI Key>
HOLXELUFBALNSM-CNAXQHPCSA-N

