
 beraprost

 59 61  0  0  0  0  0  0  0  0999 V2000
   10.4940    3.4956    3.8939 C   0  0  0  0  0
    9.4449    3.4273    2.8771 C   0  0  0  0  0
    8.5907    3.3213    2.0388 C   0  0  0  0  0
    7.5543    3.1093    1.0133 C   0  0  0  0  0
    7.8505    1.8543    0.1604 C   0  0  0  0  0
    7.8065    0.5941    1.0461 C   0  0  0  0  0
    6.8566    1.7810   -1.0276 C   0  0  0  0  0
    7.0442    0.6763   -2.0379 C   0  0  0  0  0
    8.1632   -0.0315   -2.2673 C   0  0  0  0  0
    8.2459   -1.1908   -3.2262 C   0  0  0  0  0
    9.4871   -2.0927   -3.0276 C   0  0  0  0  0
    9.5351   -2.9106   -4.3133 C   0  0  0  0  0
    9.1701   -1.8938   -5.3907 C   0  0  0  0  0
    8.1703   -0.9065   -4.7452 C   0  0  0  0  0
    8.7154    0.3629   -5.2838 C   0  0  0  0  0
    9.9583    0.1415   -5.8552 C   0  0  0  0  0
   10.3659   -1.1659   -5.7748 O   0  0  0  0  0
   10.7100    1.1629   -6.4141 C   0  0  0  0  0
   10.1418    2.4452   -6.4213 C   0  0  0  0  0
    8.8678    2.6713   -5.8768 C   0  0  0  0  0
    8.1465    1.6251   -5.2994 C   0  0  0  0  0
   12.0938    0.9281   -6.9531 C   0  0  0  0  0
   13.1578    1.2647   -5.9020 C   0  0  0  0  0
   14.5695    0.9225   -6.3718 C   0  0  0  0  0
   15.0249    1.7901   -7.5133 C   0  0  0  0  0
   14.6044    2.8931   -7.8171 O   0  0  0  0  0
   16.0320    1.2255   -8.2070 O   0  0  0  0  0
   10.6969   -1.3609   -2.8551 O   0  0  0  0  0
    5.5255    1.6453   -0.5258 O   0  0  0  0  0
   11.3277    2.8367    3.6317 H   0  0  0  0  0
   10.1108    3.1810    4.8694 H   0  0  0  0  0
   10.8822    4.5133    3.9908 H   0  0  0  0  0
    7.5108    3.9949    0.3681 H   0  0  0  0  0
    6.5752    3.0207    1.4993 H   0  0  0  0  0
    8.8676    1.9517   -0.2429 H   0  0  0  0  0
    6.8518    0.5078    1.5749 H   0  0  0  0  0
    8.6018    0.6153    1.7986 H   0  0  0  0  0
    7.9524   -0.3209    0.4663 H   0  0  0  0  0
    6.8839    2.7304   -1.5760 H   0  0  0  0  0
    6.1617    0.4560   -2.6374 H   0  0  0  0  0
    9.0709    0.1921   -1.7091 H   0  0  0  0  0
    7.3859   -1.8429   -3.0039 H   0  0  0  0  0
    9.3732   -2.7386   -2.1508 H   0  0  0  0  0
    8.7772   -3.7014   -4.2781 H   0  0  0  0  0
   10.5221   -3.3520   -4.4822 H   0  0  0  0  0
    8.7689   -2.3796   -6.2883 H   0  0  0  0  0
    7.1550   -1.0892   -5.1164 H   0  0  0  0  0
   10.6905    3.2817   -6.8506 H   0  0  0  0  0
    8.4439    3.6726   -5.9001 H   0  0  0  0  0
    7.1639    1.8061   -4.8760 H   0  0  0  0  0
   12.2317    1.5344   -7.8563 H   0  0  0  0  0
   12.1979   -0.1152   -7.2753 H   0  0  0  0  0
   12.9541    0.7016   -4.9819 H   0  0  0  0  0
   13.0976    2.3278   -5.6360 H   0  0  0  0  0
   14.6088   -0.1283   -6.6799 H   0  0  0  0  0
   15.2756    1.0667   -5.5467 H   0  0  0  0  0
   16.2436    1.8852   -8.9003 H   0  0  0  0  0
   10.9046   -0.8999   -3.6898 H   0  0  0  0  0
    5.4341    0.7341   -0.1983 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  3  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 29  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
M  END

>  <Chemical Name>
beraprost

>  <PubChem CID>
5282428

>  <Formula>
C24H30O5

>  <Molecular Weight>
398.499000

>  <IUPAC Name>
4-[2-hydroxy-1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC#CCC(C)C(C=CC1C(CC2C1C3=C(O2)C(=CC=C3)CCCC(=O)O)O)O

>  <Isomeric SMILES>
CC#CCC(C)C(/C=C/C1C(CC2C1C3=C(O2)C(=CC=C3)CCCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+

>  <InChI Key>
CTPOHARTNNSRSR-OUKQBFOZSA-N

