
 enprostil

 57 58  0  0  0  0  0  0  0  0999 V2000
    8.6808    2.1894   -6.6766 C   0  0  0  0  0
    7.8897    3.0028   -5.8090 O   0  0  0  0  0
    8.3570    4.2735   -5.6478 C   0  0  0  0  0
    9.3547    4.7310   -6.1860 O   0  0  0  0  0
    7.4582    5.0184   -4.6933 C   0  0  0  0  0
    7.9141    6.4651   -4.5157 C   0  0  0  0  0
    7.0404    7.2284   -3.5611 C   0  0  0  0  0
    6.9176    6.9507   -2.2963 C   0  0  0  0  0
    6.8305    6.6421   -1.0361 C   0  0  0  0  0
    7.9537    6.0571   -0.2273 C   0  0  0  0  0
    9.1846    6.9634   -0.1444 C   0  0  0  0  0
    9.0001    8.3529    0.5087 C   0  0  0  0  0
   10.4244    8.7181    0.9708 C   0  0  0  0  0
   11.0483    7.4215    1.4817 C   0  0  0  0  0
   10.2793    6.3722    0.7188 C   0  0  0  0  0
   10.5342    5.1755    0.7826 O   0  0  0  0  0
   11.1898    9.2597   -0.1061 O   0  0  0  0  0
    8.0340    8.3319    1.6742 C   0  0  0  0  0
    6.9119    9.0674    1.7351 C   0  0  0  0  0
    5.8411    8.9994    2.7938 C   0  0  0  0  0
    5.9786    7.9172    3.8901 C   0  0  0  0  0
    7.1611    8.0862    4.6867 O   0  0  0  0  0
    7.0748    8.8694    5.8009 C   0  0  0  0  0
    5.9631    8.9626    6.6359 C   0  0  0  0  0
    5.9880    9.8143    7.7419 C   0  0  0  0  0
    7.1298   10.5617    8.0276 C   0  0  0  0  0
    8.2549   10.4463    7.2130 C   0  0  0  0  0
    8.2285    9.5957    6.1083 C   0  0  0  0  0
    5.7161   10.3015    3.3559 O   0  0  0  0  0
    8.1141    1.2804   -6.8965 H   0  0  0  0  0
    9.6113    1.9077   -6.1747 H   0  0  0  0  0
    8.8891    2.7000   -7.6221 H   0  0  0  0  0
    7.4801    4.4906   -3.7328 H   0  0  0  0  0
    6.4366    4.9950   -5.0899 H   0  0  0  0  0
    7.9033    6.9770   -5.4862 H   0  0  0  0  0
    8.9525    6.4996   -4.1620 H   0  0  0  0  0
    6.5514    8.1200   -3.9443 H   0  0  0  0  0
    5.8596    6.7140   -0.5536 H   0  0  0  0  0
    8.2360    5.0916   -0.6675 H   0  0  0  0  0
    7.5820    5.8131    0.7758 H   0  0  0  0  0
    9.6198    7.0904   -1.1449 H   0  0  0  0  0
    8.6551    9.0632   -0.2535 H   0  0  0  0  0
   10.4204    9.4816    1.7562 H   0  0  0  0  0
   12.1148    7.3481    1.2568 H   0  0  0  0  0
   10.8551    7.2790    2.5488 H   0  0  0  0  0
   11.3312    8.5861   -0.7927 H   0  0  0  0  0
    8.2622    7.6330    2.4767 H   0  0  0  0  0
    6.6934    9.7649    0.9263 H   0  0  0  0  0
    4.8983    8.7998    2.2704 H   0  0  0  0  0
    6.0645    6.9332    3.4127 H   0  0  0  0  0
    5.0677    7.8774    4.4921 H   0  0  0  0  0
    5.0684    8.3732    6.4683 H   0  0  0  0  0
    5.1155    9.8887    8.3868 H   0  0  0  0  0
    7.1451   11.2236    8.8880 H   0  0  0  0  0
    9.1507   11.0187    7.4388 H   0  0  0  0  0
    9.1092    9.5079    5.4759 H   0  0  0  0  0
    6.5246   10.4570    3.8769 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  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
enprostil

>  <PubChem CID>
5311225

>  <Formula>
C23H28O6

>  <Molecular Weight>
400.471000

>  <IUPAC Name>
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)CCC=C=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O

>  <Isomeric SMILES>
COC(=O)CCC=C=CC[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/[C@H](COC2=CC=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,22-/m1/s1

>  <InChI Key>
PTOJVMZPWPAXER-VFJVYMGBSA-N

