
 beraprost

 59 61  0  0  0  0  0  0  0  0999 V2000
    5.6613    5.9396   -1.4832 C   0  0  0  0  0
    6.5611    4.8825   -1.0224 C   0  0  0  0  0
    7.2700    4.0019   -0.6125 C   0  0  0  0  0
    8.0881    2.9057   -0.0695 C   0  0  0  0  0
    7.2552    1.8639    0.7044 C   0  0  0  0  0
    6.6388    2.4986    1.9621 C   0  0  0  0  0
    6.1687    1.1779   -0.1658 C   0  0  0  0  0
    6.6179    0.3819   -1.3668 C   0  0  0  0  0
    7.8104   -0.2160   -1.5306 C   0  0  0  0  0
    8.1976   -1.0561   -2.7217 C   0  0  0  0  0
    9.5727   -1.7386   -2.5707 C   0  0  0  0  0
    9.8891   -2.2676   -3.9653 C   0  0  0  0  0
    9.1279   -1.3575   -4.9425 C   0  0  0  0  0
    8.2423   -0.3965   -4.1132 C   0  0  0  0  0
    8.9932    0.8690   -4.3284 C   0  0  0  0  0
   10.0145    0.6681   -5.2465 C   0  0  0  0  0
   10.0761   -0.6107   -5.7296 O   0  0  0  0  0
   10.8974    1.6741   -5.6163 C   0  0  0  0  0
   10.6961    2.9394   -5.0505 C   0  0  0  0  0
    9.6419    3.1638   -4.1518 C   0  0  0  0  0
    8.7765    2.1263   -3.7965 C   0  0  0  0  0
   12.0332    1.4171   -6.5696 C   0  0  0  0  0
   11.6149    1.5714   -8.0351 C   0  0  0  0  0
   12.7712    1.3098   -9.0010 C   0  0  0  0  0
   13.2085   -0.1315   -9.0303 C   0  0  0  0  0
   12.6768   -1.0871   -8.4968 O   0  0  0  0  0
   14.3220   -0.3008   -9.7722 O   0  0  0  0  0
   10.5939   -0.8518   -2.1202 O   0  0  0  0  0
    5.4162    0.2650    0.6367 O   0  0  0  0  0
    4.6218    5.6890   -1.2518 H   0  0  0  0  0
    5.7441    6.0810   -2.5644 H   0  0  0  0  0
    5.8964    6.8906   -0.9945 H   0  0  0  0  0
    8.8510    3.3269    0.5977 H   0  0  0  0  0
    8.6429    2.4228   -0.8778 H   0  0  0  0  0
    7.9466    1.0940    1.0743 H   0  0  0  0  0
    5.8307    3.1935    1.7101 H   0  0  0  0  0
    7.3967    3.0498    2.5302 H   0  0  0  0  0
    6.2276    1.7319    2.6263 H   0  0  0  0  0
    5.4581    1.9365   -0.5127 H   0  0  0  0  0
    5.8638    0.2821   -2.1465 H   0  0  0  0  0
    8.5520   -0.1568   -0.7372 H   0  0  0  0  0
    7.4626   -1.8746   -2.7854 H   0  0  0  0  0
    9.5284   -2.5583   -1.8458 H   0  0  0  0  0
    9.4952   -3.2863   -4.0584 H   0  0  0  0  0
   10.9658   -2.2907   -4.1668 H   0  0  0  0  0
    8.5232   -1.9651   -5.6258 H   0  0  0  0  0
    7.2408   -0.3072   -4.5495 H   0  0  0  0  0
   11.3583    3.7644   -5.3044 H   0  0  0  0  0
    9.4965    4.1544   -3.7270 H   0  0  0  0  0
    7.9508    2.3178   -3.1207 H   0  0  0  0  0
   12.4336    0.4140   -6.3800 H   0  0  0  0  0
   12.8567    2.1066   -6.3448 H   0  0  0  0  0
   11.2527    2.5950   -8.1989 H   0  0  0  0  0
   10.7770    0.9026   -8.2653 H   0  0  0  0  0
   13.6304    1.9338   -8.7310 H   0  0  0  0  0
   12.4538    1.5747  -10.0163 H   0  0  0  0  0
   14.4927   -1.2651   -9.7150 H   0  0  0  0  0
   10.7346   -0.1589   -2.7887 H   0  0  0  0  0
    5.9970   -0.4934    0.8191 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>
2352

>  <Formula>
C24H30O5

>  <Molecular Weight>
398.499000

>  <IUPAC Name>
4-[2-hydroxy-1-(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=CC1C(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)

>  <InChI Key>
CTPOHARTNNSRSR-UHFFFAOYSA-N

