
 CHEMBL287080

 63 64  0  0  0  0  0  0  0  0999 V2000
   -1.2976   -1.2631    0.1527 C   0  0  0  0  0
   -1.4005    0.2266    0.4765 C   0  0  0  0  0
   -0.3566    0.9230   -0.4111 C   0  0  0  0  0
    0.8088   -0.1011   -0.3940 C   0  0  0  0  0
    0.1127   -1.4878   -0.4160 C   0  0  0  0  0
   -0.0088   -2.1004   -1.6915 O   0  0  0  0  0
    1.9663    0.2456   -1.3023 C   0  0  0  0  0
    2.4715   -0.4553   -2.3307 C   0  0  0  0  0
    3.6560   -0.0960   -3.1934 C   0  0  0  0  0
    4.5547    1.0388   -2.6855 C   0  0  0  0  0
    5.7247    1.3137   -3.6379 C   0  0  0  0  0
    6.6602    2.3552   -3.0710 C   0  0  0  0  0
    7.7250    1.9699   -2.2427 C   0  0  0  0  0
    8.5904    2.9255   -1.6872 C   0  0  0  0  0
    8.3735    4.2821   -1.9710 C   0  0  0  0  0
    7.3140    4.6734   -2.7897 C   0  0  0  0  0
    6.4597    3.7149   -3.3350 C   0  0  0  0  0
    9.7370    2.5161   -0.7965 C   0  0  0  0  0
   10.9468    2.8970   -1.2932 F   0  0  0  0  0
    9.6538    3.0687    0.4462 F   0  0  0  0  0
    9.8232    1.1705   -0.5981 F   0  0  0  0  0
    4.4429   -1.2800   -3.3162 O   0  0  0  0  0
   -0.8733    1.2519   -1.8261 C   0  0  0  0  0
   -2.0074    2.2386   -1.8295 C   0  0  0  0  0
   -1.8698    3.5439   -2.1076 C   0  0  0  0  0
   -3.0208    4.5088   -2.1310 C   0  0  0  0  0
   -2.9938    5.4340   -0.9164 C   0  0  0  0  0
   -4.1828    6.3856   -0.9252 C   0  0  0  0  0
   -4.1773    7.2442    0.3056 C   0  0  0  0  0
   -4.7146    6.9855    1.3689 O   0  0  0  0  0
   -3.4601    8.3738    0.1498 O   0  0  0  0  0
   -1.1072    0.4576    1.8548 O   0  0  0  0  0
   -1.4561   -1.8786    1.0451 H   0  0  0  0  0
   -2.0583   -1.5402   -0.5865 H   0  0  0  0  0
   -2.4175    0.5935    0.3180 H   0  0  0  0  0
   -0.0187    1.8544    0.0639 H   0  0  0  0  0
    1.2475   -0.0290    0.6147 H   0  0  0  0  0
    0.6682   -2.1892    0.2166 H   0  0  0  0  0
   -0.3031   -1.4398   -2.3380 H   0  0  0  0  0
    2.4380    1.1927   -1.0392 H   0  0  0  0  0
    2.0173   -1.4019   -2.6139 H   0  0  0  0  0
    3.2875    0.1501   -4.1960 H   0  0  0  0  0
    4.9558    0.7712   -1.6986 H   0  0  0  0  0
    3.9709    1.9593   -2.5615 H   0  0  0  0  0
    5.3464    1.6496   -4.6117 H   0  0  0  0  0
    6.2946    0.3974   -3.8352 H   0  0  0  0  0
    7.8813    0.9125   -2.0287 H   0  0  0  0  0
    9.0330    5.0403   -1.5513 H   0  0  0  0  0
    7.1530    5.7274   -3.0030 H   0  0  0  0  0
    5.6362    4.0362   -3.9692 H   0  0  0  0  0
    4.5946   -1.6183   -2.4166 H   0  0  0  0  0
   -1.2265    0.3536   -2.3417 H   0  0  0  0  0
   -0.0520    1.6502   -2.4348 H   0  0  0  0  0
   -2.9975    1.8452   -1.6066 H   0  0  0  0  0
   -0.8853    3.9527   -2.3319 H   0  0  0  0  0
   -3.9743    3.9666   -2.1624 H   0  0  0  0  0
   -2.9650    5.0969   -3.0552 H   0  0  0  0  0
   -2.0585    6.0087   -0.9009 H   0  0  0  0  0
   -3.0067    4.8396    0.0069 H   0  0  0  0  0
   -5.1306    5.8353   -0.9459 H   0  0  0  0  0
   -4.1744    7.0282   -1.8129 H   0  0  0  0  0
   -3.5256    8.8160    1.0216 H   0  0  0  0  0
   -0.3542   -0.0896    2.1314 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL287080

>  <PubChem CID>
9825293

>  <Formula>
C24H31F3O5

>  <Molecular Weight>
456.502000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoic acid

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(C(C(C1O)C=CC(CCC2=CC(=CC=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=CC(=CC=C2)C(F)(F)F)O)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C24H31F3O5/c25-24(26,27)17-7-5-6-16(14-17)10-11-18(28)12-13-20-19(21(29)15-22(20)30)8-3-1-2-4-9-23(31)32/h1,3,5-7,12-14,18-22,28-30H,2,4,8-11,15H2,(H,31,32)/b3-1-,13-12+/t18-,19+,20+,21-,22+/m0/s1

>  <InChI Key>
CMLNDCUXASGBMQ-NQUQXYBYSA-N

