
 Prostacycline

 57 58  0  0  0  0  0  0  0  0999 V2000
   10.0516    9.1448   -5.9094 C   0  0  0  0  0
   10.9961    8.3863   -4.9884 C   0  0  0  0  0
   10.3220    7.8622   -3.7172 C   0  0  0  0  0
    9.2690    6.7944   -4.0108 C   0  0  0  0  0
    8.6985    6.1773   -2.7303 C   0  0  0  0  0
    7.5614    5.1927   -3.0226 C   0  0  0  0  0
    8.0151    3.9748   -3.7743 C   0  0  0  0  0
    7.8533    3.8107   -5.0976 C   0  0  0  0  0
    8.2936    2.5812   -5.8562 C   0  0  0  0  0
    9.3879    2.8802   -6.9067 C   0  0  0  0  0
    8.7271    2.7189   -8.2727 C   0  0  0  0  0
    7.6374    1.6878   -8.0308 C   0  0  0  0  0
    7.0919    2.0147   -6.6511 C   0  0  0  0  0
    6.6221    0.6675   -6.1515 C   0  0  0  0  0
    7.5293   -0.2563   -6.8981 C   0  0  0  0  0
    7.7574   -1.5493   -6.6350 C   0  0  0  0  0
    7.1702   -2.3237   -5.4904 C   0  0  0  0  0
    8.0695   -3.4712   -5.0108 C   0  0  0  0  0
    9.4698   -3.0530   -4.5708 C   0  0  0  0  0
    9.4432   -2.2364   -3.3124 C   0  0  0  0  0
    9.3089   -2.6665   -2.1793 O   0  0  0  0  0
    9.5529   -0.9153   -3.5404 O   0  0  0  0  0
    8.1876    0.3640   -7.9543 O   0  0  0  0  0
   10.4591    1.9440   -6.7768 O   0  0  0  0  0
    7.0104    4.7493   -1.7870 O   0  0  0  0  0
   10.6026    9.5414   -6.7679 H   0  0  0  0  0
    9.5863    9.9863   -5.3866 H   0  0  0  0  0
    9.2594    8.4981   -6.2981 H   0  0  0  0  0
   11.8152    9.0552   -4.7000 H   0  0  0  0  0
   11.4469    7.5527   -5.5398 H   0  0  0  0  0
    9.8665    8.6945   -3.1677 H   0  0  0  0  0
   11.0957    7.4356   -3.0670 H   0  0  0  0  0
    9.7233    6.0132   -4.6305 H   0  0  0  0  0
    8.4472    7.2325   -4.5884 H   0  0  0  0  0
    8.3190    6.9704   -2.0732 H   0  0  0  0  0
    9.4943    5.6779   -2.1623 H   0  0  0  0  0
    6.7607    5.7103   -3.5643 H   0  0  0  0  0
    8.5142    3.2047   -3.1886 H   0  0  0  0  0
    7.3878    4.6069   -5.6770 H   0  0  0  0  0
    8.6717    1.8398   -5.1400 H   0  0  0  0  0
    9.8278    3.8769   -6.7968 H   0  0  0  0  0
    9.4389    2.3898   -9.0366 H   0  0  0  0  0
    8.2731    3.6687   -8.5775 H   0  0  0  0  0
    6.8709    1.7028   -8.8135 H   0  0  0  0  0
    6.2682    2.7353   -6.7090 H   0  0  0  0  0
    5.5849    0.4889   -6.4583 H   0  0  0  0  0
    6.6927    0.5794   -5.0637 H   0  0  0  0  0
    8.4220   -2.0898   -7.3069 H   0  0  0  0  0
    6.2156   -2.7534   -5.8184 H   0  0  0  0  0
    6.9489   -1.6658   -4.6425 H   0  0  0  0  0
    8.1643   -4.2081   -5.8187 H   0  0  0  0  0
    7.5628   -3.9820   -4.1821 H   0  0  0  0  0
   10.0053   -2.5085   -5.3562 H   0  0  0  0  0
   10.0739   -3.9445   -4.3633 H   0  0  0  0  0
    9.5412   -0.5138   -2.6467 H   0  0  0  0  0
   10.0979    1.0533   -6.9551 H   0  0  0  0  0
    6.2829    4.1430   -2.0058 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 55  1  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
M  END

>  <Chemical Name>
Prostacycline

>  <PubChem CID>
159

>  <Formula>
C20H32O5

>  <Molecular Weight>
352.471000

>  <IUPAC Name>
5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O

>  <Isomeric SMILES>
CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O

>  <InChI Std. ID>
InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)

>  <InChI Key>
KAQKFAOMNZTLHT-UHFFFAOYSA-N

