
 ILOPROST

 58 59  0  0  0  0  0  0  0  0999 V2000
   11.2341    6.5701   -0.8775 C   0  0  0  0  0
   10.4656    5.3233   -0.8597 C   0  0  0  0  0
    9.8242    4.3110   -0.8252 C   0  0  0  0  0
    9.0107    3.0822   -0.7609 C   0  0  0  0  0
    9.1743    2.3309    0.5772 C   0  0  0  0  0
    8.7705    3.2188    1.7680 C   0  0  0  0  0
    8.3416    1.0236    0.5907 C   0  0  0  0  0
    8.7424    0.0422   -0.4751 C   0  0  0  0  0
    7.9321   -0.3810   -1.4609 C   0  0  0  0  0
    8.3891   -1.3276   -2.5528 C   0  0  0  0  0
    8.7871   -0.5355   -3.8082 C   0  0  0  0  0
    7.4905   -0.3380   -4.5922 C   0  0  0  0  0
    6.5261   -1.4553   -4.1474 C   0  0  0  0  0
    7.2460   -2.2452   -3.0331 C   0  0  0  0  0
    7.7287   -3.5580   -3.6810 C   0  0  0  0  0
    7.3348   -3.4476   -5.1285 C   0  0  0  0  0
    7.9401   -4.0134   -6.1855 C   0  0  0  0  0
    9.1244   -4.9389   -6.1487 C   0  0  0  0  0
    8.8011   -6.2880   -6.7918 C   0  0  0  0  0
   10.0144   -7.2125   -6.7587 C   0  0  0  0  0
    9.7052   -8.5568   -7.3516 C   0  0  0  0  0
    9.7713   -9.6295   -6.7755 O   0  0  0  0  0
    9.3723   -8.4955   -8.6541 O   0  0  0  0  0
    6.2033   -2.4695   -5.2394 C   0  0  0  0  0
    9.7609   -1.2387   -4.5738 O   0  0  0  0  0
    8.4986    0.3521    1.8385 O   0  0  0  0  0
   12.0527    6.5317   -0.1526 H   0  0  0  0  0
   10.5959    7.4214   -0.6214 H   0  0  0  0  0
   11.6626    6.7521   -1.8673 H   0  0  0  0  0
    9.3091    2.4377   -1.5957 H   0  0  0  0  0
    7.9557    3.3366   -0.9192 H   0  0  0  0  0
   10.2346    2.0767    0.7179 H   0  0  0  0  0
    7.7230    3.5289    1.6901 H   0  0  0  0  0
    9.3883    4.1206    1.8241 H   0  0  0  0  0
    8.8990    2.6910    2.7184 H   0  0  0  0  0
    7.2773    1.2720    0.4989 H   0  0  0  0  0
    9.7686   -0.3184   -0.4421 H   0  0  0  0  0
    6.9084   -0.0131   -1.5070 H   0  0  0  0  0
    9.2270   -1.9310   -2.1821 H   0  0  0  0  0
    9.2397    0.4308   -3.5608 H   0  0  0  0  0
    7.6538   -0.3213   -5.6744 H   0  0  0  0  0
    7.0464    0.6252   -4.3109 H   0  0  0  0  0
    5.5998   -0.9989   -3.7780 H   0  0  0  0  0
    6.5585   -2.4909   -2.2136 H   0  0  0  0  0
    7.1928   -4.4026   -3.2315 H   0  0  0  0  0
    8.7991   -3.7229   -3.5342 H   0  0  0  0  0
    7.5607   -3.7874   -7.1824 H   0  0  0  0  0
    9.4751   -5.1025   -5.1249 H   0  0  0  0  0
    9.9485   -4.4606   -6.6920 H   0  0  0  0  0
    8.4746   -6.1373   -7.8288 H   0  0  0  0  0
    7.9619   -6.7635   -6.2677 H   0  0  0  0  0
   10.3389   -7.3697   -5.7233 H   0  0  0  0  0
   10.8626   -6.7812   -7.3018 H   0  0  0  0  0
    9.2262   -9.4316   -8.9058 H   0  0  0  0  0
    5.2612   -2.9822   -5.0125 H   0  0  0  0  0
    6.1167   -2.0085   -6.2282 H   0  0  0  0  0
    9.3090   -1.9042   -5.1196 H   0  0  0  0  0
    9.4458    0.1733    1.9600 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>
53394043

>  <Formula>
C22H32O4

>  <Molecular Weight>
360.494000

>  <IUPAC Name>
5-[5-hydroxy-4-(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(C=CC1C(CC2C1CC(=CCCCC(=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)

>  <InChI Key>
HIFJCPQKFCZDDL-UHFFFAOYSA-N

