
 (+)-fluprostenol

 61 62  0  0  0  0  0  0  0  0999 V2000
   -0.7921   -0.7099    0.8390 C   0  0  0  0  0
   -1.0836    0.7869    0.9600 C   0  0  0  0  0
   -0.6108    1.4191   -0.3600 C   0  0  0  0  0
    0.6676    0.5931   -0.6421 C   0  0  0  0  0
    0.2813   -0.8477   -0.2479 C   0  0  0  0  0
   -0.2760   -1.5849   -1.3353 O   0  0  0  0  0
    1.2765    0.7337   -2.0152 C   0  0  0  0  0
    2.5195    1.1961   -2.2362 C   0  0  0  0  0
    3.2170    1.3715   -3.5603 C   0  0  0  0  0
    2.4449    0.9933   -4.8393 C   0  0  0  0  0
    1.3024    1.8525   -4.9360 O   0  0  0  0  0
    0.6455    1.8984   -6.1282 C   0  0  0  0  0
    0.7835    0.9968   -7.1804 C   0  0  0  0  0
    0.0600    1.1896   -8.3602 C   0  0  0  0  0
   -0.8028    2.2802   -8.4885 C   0  0  0  0  0
   -0.9617    3.1847   -7.4306 C   0  0  0  0  0
   -0.2393    2.9715   -6.2484 C   0  0  0  0  0
   -1.8776    4.3765   -7.5341 C   0  0  0  0  0
   -2.9130    4.3177   -6.6520 F   0  0  0  0  0
   -1.2348    5.5503   -7.2788 F   0  0  0  0  0
   -2.4431    4.5236   -8.7647 F   0  0  0  0  0
    3.5953    2.7481   -3.6376 O   0  0  0  0  0
   -1.6919    1.3726   -1.4601 C   0  0  0  0  0
   -2.8924    2.2055   -1.0868 C   0  0  0  0  0
   -4.1627    1.7720   -1.1229 C   0  0  0  0  0
   -5.3278    2.5999   -0.6548 C   0  0  0  0  0
   -5.9910    3.3705   -1.7991 C   0  0  0  0  0
   -7.2367    4.1350   -1.3475 C   0  0  0  0  0
   -6.9314    5.2968   -0.4398 C   0  0  0  0  0
   -5.8367    5.7399   -0.1348 O   0  0  0  0  0
   -8.0552    5.8678    0.0374 O   0  0  0  0  0
   -0.2992    1.3212    2.0300 O   0  0  0  0  0
   -0.4267   -1.1184    1.7878 H   0  0  0  0  0
   -1.7009   -1.2543    0.5591 H   0  0  0  0  0
   -2.1331    0.9838    1.1951 H   0  0  0  0  0
   -0.3203    2.4666   -0.1994 H   0  0  0  0  0
    1.4162    0.9246    0.0942 H   0  0  0  0  0
    1.1475   -1.4068    0.1231 H   0  0  0  0  0
    0.4525   -1.7673   -1.9540 H   0  0  0  0  0
    0.6465    0.4402   -2.8515 H   0  0  0  0  0
    3.1242    1.4976   -1.3807 H   0  0  0  0  0
    4.1426    0.7859   -3.5308 H   0  0  0  0  0
    2.1319   -0.0567   -4.8079 H   0  0  0  0  0
    3.1036    1.1633   -5.7002 H   0  0  0  0  0
    1.4411    0.1363   -7.1129 H   0  0  0  0  0
    0.1729    0.4893   -9.1850 H   0  0  0  0  0
   -1.3498    2.4214   -9.4196 H   0  0  0  0  0
   -0.3528    3.6610   -5.4121 H   0  0  0  0  0
    2.7693    3.2308   -3.8337 H   0  0  0  0  0
   -1.9964    0.3417   -1.6709 H   0  0  0  0  0
   -1.2867    1.7844   -2.3917 H   0  0  0  0  0
   -2.6890    3.2235   -0.7559 H   0  0  0  0  0
   -4.3834    0.7641   -1.4682 H   0  0  0  0  0
   -4.9961    3.2894    0.1301 H   0  0  0  0  0
   -6.0565    1.9297   -0.1824 H   0  0  0  0  0
   -6.2851    2.6667   -2.5880 H   0  0  0  0  0
   -5.2698    4.0664   -2.2462 H   0  0  0  0  0
   -7.9243    3.4560   -0.8314 H   0  0  0  0  0
   -7.7434    4.5391   -2.2313 H   0  0  0  0  0
   -7.7292    6.6060    0.5942 H   0  0  0  0  0
   -0.7081    1.0225    2.8611 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
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 48  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
(+)-fluprostenol

>  <PubChem CID>
3391

>  <Formula>
C23H29F3O6

>  <Molecular Weight>
458.474000

>  <IUPAC Name>
7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)

>  <InChI Key>
WWSWYXNVCBLWNZ-UHFFFAOYSA-N

