
 Cicaprost

 57 58  0  0  0  0  0  0  0  0999 V2000
    5.3518    3.7608    4.0603 C   0  0  0  0  0
    5.1920    2.5871    3.1068 C   0  0  0  0  0
    4.4943    3.0029    1.8851 C   0  0  0  0  0
    3.9264    3.4024    0.9029 C   0  0  0  0  0
    3.2452    3.9740   -0.2660 C   0  0  0  0  0
    3.0431    5.4993   -0.1450 C   0  0  0  0  0
    2.0693    5.8346    0.9956 C   0  0  0  0  0
    4.3738    6.2775    0.0000 C   0  0  0  0  0
    5.2228    6.1057   -1.1553 C   0  0  0  0  0
    5.9225    5.9641   -2.1076 C   0  0  0  0  0
    6.7715    5.7922   -3.2629 C   0  0  0  0  0
    8.2443    6.0680   -2.9443 C   0  0  0  0  0
    8.4393    7.5635   -3.1721 C   0  0  0  0  0
    7.3689    8.0032   -4.1838 C   0  0  0  0  0
    6.3948    6.8181   -4.3517 C   0  0  0  0  0
    6.5700    6.2942   -5.7839 C   0  0  0  0  0
    7.7647    7.0253   -6.3158 C   0  0  0  0  0
    8.6325    6.5927   -7.2445 C   0  0  0  0  0
    8.5631    5.3131   -8.0169 C   0  0  0  0  0
    9.7932    4.6292   -7.8000 O   0  0  0  0  0
    9.8425    3.3674   -8.4523 C   0  0  0  0  0
    9.9345    3.3914   -9.9757 C   0  0  0  0  0
    9.9504    4.3667  -10.7082 O   0  0  0  0  0
    9.9826    2.1494  -10.5038 O   0  0  0  0  0
    7.9084    8.3203   -5.5756 C   0  0  0  0  0
    9.1056    5.2992   -3.7808 O   0  0  0  0  0
    4.0925    7.6725    0.1387 O   0  0  0  0  0
    5.8752    3.4474    4.9687 H   0  0  0  0  0
    4.3772    4.1687    4.3513 H   0  0  0  0  0
    5.9266    4.5707    3.5973 H   0  0  0  0  0
    4.6323    1.7869    3.6031 H   0  0  0  0  0
    6.1796    2.1859    2.8542 H   0  0  0  0  0
    2.2700    3.4869   -0.3902 H   0  0  0  0  0
    3.8166    3.7391   -1.1714 H   0  0  0  0  0
    2.5500    5.8329   -1.0700 H   0  0  0  0  0
    2.5020    5.6107    1.9761 H   0  0  0  0  0
    1.1414    5.2614    0.8932 H   0  0  0  0  0
    1.7985    6.8953    0.9834 H   0  0  0  0  0
    4.8989    5.9772    0.9123 H   0  0  0  0  0
    6.6449    4.7689   -3.6358 H   0  0  0  0  0
    8.5033    5.7992   -1.9142 H   0  0  0  0  0
    9.4555    7.8122   -3.4936 H   0  0  0  0  0
    8.2520    8.0928   -2.2290 H   0  0  0  0  0
    6.8529    8.8859   -3.7860 H   0  0  0  0  0
    5.3553    7.1544   -4.2376 H   0  0  0  0  0
    5.6925    6.5719   -6.3807 H   0  0  0  0  0
    6.6704    5.2065   -5.8203 H   0  0  0  0  0
    9.4793    7.2262   -7.5055 H   0  0  0  0  0
    8.4388    5.5528   -9.0769 H   0  0  0  0  0
    7.7275    4.6811   -7.7019 H   0  0  0  0  0
    8.9736    2.7676   -8.1584 H   0  0  0  0  0
   10.7441    2.8635   -8.0882 H   0  0  0  0  0
   10.0459    2.3083  -11.4698 H   0  0  0  0  0
    7.2717    9.0731   -6.0560 H   0  0  0  0  0
    8.9338    8.7015   -5.5570 H   0  0  0  0  0
    9.1172    5.6835   -4.6748 H   0  0  0  0  0
    3.7620    7.9811   -0.7216 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  3  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 27  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  3  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 25  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
M  END

>  <Chemical Name>
Cicaprost

>  <PubChem CID>
5311044

>  <Formula>
C22H30O5

>  <Molecular Weight>
374.477000

>  <IUPAC Name>
2-[(2E)-2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)/b16-9+/t15-,17-,18+,19-,20+,21+/m0/s1

>  <InChI Key>
ARUGKOZUKWAXDS-SEWALLKFSA-N

