
 ILOPROST

 58 59  0  0  0  0  0  0  0  0999 V2000
    4.3173    6.0726   -2.5174 C   0  0  0  0  0
    4.5332    4.7197   -2.0041 C   0  0  0  0  0
    4.7106    3.6109   -1.5753 C   0  0  0  0  0
    4.9258    2.2539   -1.0461 C   0  0  0  0  0
    6.1438    2.1792   -0.1044 C   0  0  0  0  0
    5.9130    3.0286    1.1586 C   0  0  0  0  0
    6.4746    0.7183    0.2932 C   0  0  0  0  0
    6.7709   -0.1797   -0.8848 C   0  0  0  0  0
    7.9865   -0.5023   -1.3600 C   0  0  0  0  0
    8.3305   -1.4128   -2.5239 C   0  0  0  0  0
    8.7601   -0.5740   -3.7413 C   0  0  0  0  0
    7.4833   -0.3504   -4.5527 C   0  0  0  0  0
    6.5067   -1.4796   -4.1726 C   0  0  0  0  0
    7.1950   -2.3042   -3.0667 C   0  0  0  0  0
    7.7015   -3.5934   -3.7421 C   0  0  0  0  0
    7.3324   -3.4477   -5.1914 C   0  0  0  0  0
    7.9417   -4.0197   -6.2426 C   0  0  0  0  0
    9.1235   -4.9464   -6.1796 C   0  0  0  0  0
    8.6942   -6.4110   -6.2241 C   0  0  0  0  0
    9.8996   -7.3369   -6.1202 C   0  0  0  0  0
    9.4604   -8.7710   -6.1138 C   0  0  0  0  0
    9.1502   -9.4261   -5.1334 O   0  0  0  0  0
    9.3912   -9.3008   -7.3488 O   0  0  0  0  0
    6.2089   -2.4615   -5.3018 C   0  0  0  0  0
    9.7526   -1.2484   -4.5098 O   0  0  0  0  0
    7.5816    0.6921    1.1923 O   0  0  0  0  0
    5.2443    6.6531   -2.4862 H   0  0  0  0  0
    3.5667    6.5994   -1.9204 H   0  0  0  0  0
    3.9685    6.0447   -3.5540 H   0  0  0  0  0
    5.0626    1.5866   -1.9044 H   0  0  0  0  0
    4.0246    1.9143   -0.5219 H   0  0  0  0  0
    7.0188    2.6056   -0.6162 H   0  0  0  0  0
    5.0519    2.6612    1.7270 H   0  0  0  0  0
    5.7311    4.0784    0.9078 H   0  0  0  0  0
    6.7871    3.0083    1.8174 H   0  0  0  0  0
    5.6286    0.2850    0.8402 H   0  0  0  0  0
    5.8844   -0.5892   -1.3622 H   0  0  0  0  0
    8.8663   -0.0852   -0.8707 H   0  0  0  0  0
    9.1571   -2.0478   -2.1801 H   0  0  0  0  0
    9.2040    0.3847   -3.4518 H   0  0  0  0  0
    7.6742   -0.2991   -5.6295 H   0  0  0  0  0
    7.0320    0.6037   -4.2525 H   0  0  0  0  0
    5.5705   -1.0330   -3.8168 H   0  0  0  0  0
    6.4890   -2.5924   -2.2791 H   0  0  0  0  0
    7.1651   -4.4541   -3.3246 H   0  0  0  0  0
    8.7695   -3.7578   -3.5798 H   0  0  0  0  0
    7.5687   -3.8073   -7.2442 H   0  0  0  0  0
    9.7224   -4.7596   -5.2820 H   0  0  0  0  0
    9.7810   -4.7234   -7.0291 H   0  0  0  0  0
    8.1475   -6.6156   -7.1536 H   0  0  0  0  0
    7.9982   -6.6231   -5.4019 H   0  0  0  0  0
   10.4615   -7.1535   -5.1970 H   0  0  0  0  0
   10.5990   -7.1767   -6.9487 H   0  0  0  0  0
    9.0768  -10.2167   -7.1964 H   0  0  0  0  0
    5.2598   -2.9764   -5.1112 H   0  0  0  0  0
    6.1484   -1.9733   -6.2792 H   0  0  0  0  0
    9.3139   -1.8960   -5.0874 H   0  0  0  0  0
    8.2804    1.2487    0.8116 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  3  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 26  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 54  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
M  END

>  <Chemical Name>
ILOPROST

>  <PubChem CID>
6435378

>  <Formula>
C22H32O4

>  <Molecular Weight>
360.494000

>  <IUPAC Name>
(5E)-5-[(3aS,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O

>  <Isomeric SMILES>
CC#CCC(C)[C@@H](/C=C/C1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O

>  <InChI Std. ID>
InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18?,19-,20+,21+/m0/s1

>  <InChI Key>
HIFJCPQKFCZDDL-SGSAMSKHSA-N

