
 CHEMBL185484

 70 71  0  0  0  0  0  0  0  0999 V2000
    8.3332   12.0741   -7.2431 C   0  0  0  0  0
    9.2216   11.1345   -6.4387 C   0  0  0  0  0
   10.2407   11.9075   -5.6134 C   0  0  0  0  0
    8.3825   10.4016   -5.5222 O   0  0  0  0  0
    8.3312    9.0534   -5.6817 C   0  0  0  0  0
    8.9289    8.4067   -6.5315 O   0  0  0  0  0
    7.4476    8.4320   -4.6296 C   0  0  0  0  0
    8.1722    8.2698   -3.2987 C   0  0  0  0  0
    9.2992    7.2266   -3.3485 C   0  0  0  0  0
   10.0967    7.0647   -2.0777 C   0  0  0  0  0
    9.7807    7.5702   -0.8756 C   0  0  0  0  0
   10.6198    7.4499    0.3670 C   0  0  0  0  0
   11.1339    8.8211    0.8449 C   0  0  0  0  0
   10.0291    9.8599    1.0945 C   0  0  0  0  0
   10.7293   10.9466    1.8881 C   0  0  0  0  0
   11.7506   10.2118    2.7621 C   0  0  0  0  0
   11.8501    8.7530    2.2167 C   0  0  0  0  0
   13.2257    8.1158    2.1736 C   0  0  0  0  0
   14.1248    8.2338    3.1668 C   0  0  0  0  0
   15.5210    7.6630    3.2546 C   0  0  0  0  0
   15.7582    6.9243    4.5820 C   0  0  0  0  0
   15.6838    7.8682    5.6587 O   0  0  0  0  0
   15.3775    7.3572    6.8873 C   0  0  0  0  0
   15.6748    6.0644    7.3132 C   0  0  0  0  0
   15.3147    5.6535    8.5983 C   0  0  0  0  0
   14.6659    6.5362    9.4632 C   0  0  0  0  0
   14.3787    7.8463    9.0552 C   0  0  0  0  0
   14.7496    8.2465    7.7618 C   0  0  0  0  0
   13.6828    8.8198    9.9712 C   0  0  0  0  0
   14.4266    9.9357   10.2118 F   0  0  0  0  0
   12.4993    9.2621    9.4630 F   0  0  0  0  0
   13.3887    8.3002   11.1966 F   0  0  0  0  0
   15.7735    6.7776    2.1673 O   0  0  0  0  0
   12.9674   10.9530    2.7213 O   0  0  0  0  0
    8.9736    9.3081    1.8723 O   0  0  0  0  0
    7.6176   11.5007   -7.8416 H   0  0  0  0  0
    8.9252   12.7014   -7.9164 H   0  0  0  0  0
    7.7449   12.7223   -6.5841 H   0  0  0  0  0
    9.7568   10.4730   -7.1285 H   0  0  0  0  0
    9.7462   12.5907   -4.9143 H   0  0  0  0  0
   10.9123   12.4865   -6.2545 H   0  0  0  0  0
   10.8417   11.2187   -5.0097 H   0  0  0  0  0
    7.0831    7.4686   -5.0022 H   0  0  0  0  0
    6.5635    9.0695   -4.5041 H   0  0  0  0  0
    7.4315    7.9687   -2.5475 H   0  0  0  0  0
    8.5810    9.2385   -2.9828 H   0  0  0  0  0
   10.0096    7.5029   -4.1370 H   0  0  0  0  0
    8.8849    6.2490   -3.6243 H   0  0  0  0  0
   11.0181    6.4930   -2.1830 H   0  0  0  0  0
    8.8465    8.1103   -0.7434 H   0  0  0  0  0
   11.4685    6.7796    0.1876 H   0  0  0  0  0
   10.0117    6.9732    1.1457 H   0  0  0  0  0
   11.8302    9.2240    0.0944 H   0  0  0  0  0
    9.6074   10.2509    0.1628 H   0  0  0  0  0
   11.2343   11.6443    1.2091 H   0  0  0  0  0
   10.0353   11.5248    2.5071 H   0  0  0  0  0
   11.4160   10.1908    3.8050 H   0  0  0  0  0
   11.2317    8.1177    2.8681 H   0  0  0  0  0
   13.4663    7.5146    1.3001 H   0  0  0  0  0
   13.8424    8.8198    4.0421 H   0  0  0  0  0
   16.2285    8.4990    3.1836 H   0  0  0  0  0
   16.7581    6.4734    4.5727 H   0  0  0  0  0
   15.0197    6.1186    4.6873 H   0  0  0  0  0
   16.1960    5.3628    6.6693 H   0  0  0  0  0
   15.5443    4.6422    8.9270 H   0  0  0  0  0
   14.3899    6.1975   10.4608 H   0  0  0  0  0
   14.5350    9.2608    7.4248 H   0  0  0  0  0
   15.7523    7.3194    1.3610 H   0  0  0  0  0
   13.4424   10.7001    1.9083 H   0  0  0  0  0
    8.2907    9.9951    1.9697 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 57  1  0  0  0
 17 18  1  0  0  0
 17 58  1  0  0  0
 18 19  2  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 33  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 21 63  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 64  1  0  0  0
 25 26  2  0  0  0
 25 65  1  0  0  0
 26 27  1  0  0  0
 26 66  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 67  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 33 68  1  0  0  0
 34 69  1  0  0  0
 35 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL185484

>  <PubChem CID>
6438324

>  <Formula>
C26H35F3O6

>  <Molecular Weight>
500.555000

>  <IUPAC Name>
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)O)O

>  <Isomeric SMILES>
CC(C)OC(=O)CCC/C=C/C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/C(COC2=CC=CC(=C2)C(F)(F)F)O)O)O

>  <InChI Std. ID>
InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3+,13-12+/t19?,21-,22-,23+,24-/m1/s1

>  <InChI Key>
MKPLKVHSHYCHOC-ZRUANHCFSA-N

