
 fluprostenol

 61 62  0  0  0  0  0  0  0  0999 V2000
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   -2.6021    0.0586    3.8029 C   0  0  0  0  0
   -1.8848    0.2449    2.4577 C   0  0  0  0  0
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    0.5815    0.6917    1.8515 C   0  0  0  0  0
    0.7711    1.7577    1.0551 C   0  0  0  0  0
    1.8098    1.9384   -0.0221 C   0  0  0  0  0
    2.9964    2.8330    0.3955 C   0  0  0  0  0
    2.6107    4.1646    0.7588 O   0  0  0  0  0
    2.1912    4.3785    2.0430 C   0  0  0  0  0
    2.5512    3.6212    3.1569 C   0  0  0  0  0
    1.9928    3.8984    4.4069 C   0  0  0  0  0
    1.0838    4.9453    4.5533 C   0  0  0  0  0
    0.7362    5.7383    3.4518 C   0  0  0  0  0
    1.3090    5.4503    2.2014 C   0  0  0  0  0
   -0.2468    6.8727    3.5832 C   0  0  0  0  0
    0.2924    8.0759    3.2441 F   0  0  0  0  0
   -1.3363    6.7115    2.7808 F   0  0  0  0  0
   -0.7369    7.0270    4.8454 F   0  0  0  0  0
    2.3154    0.6698   -0.4380 O   0  0  0  0  0
   -1.9017   -1.0242    1.5869 C   0  0  0  0  0
   -3.2973   -1.3474    1.1273 C   0  0  0  0  0
   -3.9139   -2.5129    1.3750 C   0  0  0  0  0
   -5.3133   -2.8915    0.9708 C   0  0  0  0  0
   -6.2685   -1.7212    0.6979 C   0  0  0  0  0
   -7.6844   -2.1929    0.3769 C   0  0  0  0  0
   -7.7421   -2.8474   -0.9724 C   0  0  0  0  0
   -7.7133   -2.2806   -2.0502 O   0  0  0  0  0
   -7.7762   -4.1903   -0.8994 O   0  0  0  0  0
   -2.9295    1.3356    4.3553 O   0  0  0  0  0
   -1.6823   -0.2624    5.7543 H   0  0  0  0  0
   -1.7093   -1.6948    4.7072 H   0  0  0  0  0
   -3.5285   -0.5198    3.7467 H   0  0  0  0  0
   -2.3345    1.0737    1.8941 H   0  0  0  0  0
   -0.5689    1.6968    3.3142 H   0  0  0  0  0
    0.4026    0.3205    4.8994 H   0  0  0  0  0
    0.6989   -1.8822    4.6432 H   0  0  0  0  0
    1.2159   -0.1868    1.7537 H   0  0  0  0  0
    0.1207    2.6219    1.1917 H   0  0  0  0  0
    1.3119    2.3902   -0.8885 H   0  0  0  0  0
    3.6479    2.9400   -0.4823 H   0  0  0  0  0
    3.6407    2.3475    1.1360 H   0  0  0  0  0
    3.2531    2.7974    3.0906 H   0  0  0  0  0
    2.2636    3.2889    5.2657 H   0  0  0  0  0
    0.6486    5.1389    5.5327 H   0  0  0  0  0
    1.0421    6.0509    1.3323 H   0  0  0  0  0
    1.5422    0.1019   -0.5983 H   0  0  0  0  0
   -1.4654   -1.8765    2.1195 H   0  0  0  0  0
   -1.2930   -0.8702    0.6885 H   0  0  0  0  0
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   -3.3721   -3.2867    1.9189 H   0  0  0  0  0
   -5.7367   -3.4992    1.7802 H   0  0  0  0  0
   -5.2438   -3.5416    0.0912 H   0  0  0  0  0
   -5.8941   -1.1110   -0.1333 H   0  0  0  0  0
   -6.3093   -1.0741    1.5838 H   0  0  0  0  0
   -8.3710   -1.3397    0.3563 H   0  0  0  0  0
   -8.0608   -2.8767    1.1445 H   0  0  0  0  0
   -7.7731   -4.4795   -1.8359 H   0  0  0  0  0
   -3.6019    1.7355    3.7757 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
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 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>
5311100

>  <Formula>
C23H29F3O6

>  <Molecular Weight>
458.474000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-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>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)C/C=C\CCCC(=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)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1

>  <InChI Key>
WWSWYXNVCBLWNZ-QIZQQNKQSA-N

