
 alprostadil

 59 59  0  0  0  0  0  0  0  0999 V2000
    9.4189   -2.3238    5.3013 C   0  0  0  0  0
    9.5931   -1.3227    4.1702 C   0  0  0  0  0
    8.2465   -0.7844    3.6884 C   0  0  0  0  0
    8.4204    0.1966    2.5270 C   0  0  0  0  0
    7.0652    0.7086    2.0342 C   0  0  0  0  0
    7.1601    1.6829    0.8515 C   0  0  0  0  0
    7.7869    1.0622   -0.3729 C   0  0  0  0  0
    7.1352    0.4487   -1.3770 C   0  0  0  0  0
    7.7406   -0.1697   -2.6190 C   0  0  0  0  0
    9.2507   -0.4923   -2.6055 C   0  0  0  0  0
    9.4631   -1.2720   -3.8974 C   0  0  0  0  0
    8.1571   -2.0205   -4.0071 C   0  0  0  0  0
    7.9624   -2.9020   -4.8355 O   0  0  0  0  0
    7.1154   -1.5308   -3.0080 C   0  0  0  0  0
    5.7192   -1.4169   -3.6289 C   0  0  0  0  0
    4.9751   -2.7581   -3.6029 C   0  0  0  0  0
    3.5945   -2.6447   -4.2519 C   0  0  0  0  0
    2.8508   -3.9805   -4.2063 C   0  0  0  0  0
    1.4871   -3.8828   -4.8895 C   0  0  0  0  0
    0.7466   -5.2135   -4.8407 C   0  0  0  0  0
   -0.5824   -5.1005   -5.5285 C   0  0  0  0  0
   -1.6311   -4.7451   -5.0174 O   0  0  0  0  0
   -0.5181   -5.3968   -6.8397 O   0  0  0  0  0
    9.6192   -1.3564   -1.5290 O   0  0  0  0  0
    5.8583    2.1664    0.5344 O   0  0  0  0  0
   10.3938   -2.6934    5.6341 H   0  0  0  0  0
    8.8234   -3.1827    4.9759 H   0  0  0  0  0
    8.9184   -1.8636    6.1591 H   0  0  0  0  0
   10.1196   -1.8083    3.3400 H   0  0  0  0  0
   10.2234   -0.4945    4.5144 H   0  0  0  0  0
    7.7304   -0.2864    4.5180 H   0  0  0  0  0
    7.6123   -1.6205    3.3689 H   0  0  0  0  0
    8.9536   -0.3076    1.7132 H   0  0  0  0  0
    9.0393    1.0438    2.8460 H   0  0  0  0  0
    6.5390    1.2078    2.8586 H   0  0  0  0  0
    6.4285   -0.1426    1.7569 H   0  0  0  0  0
    7.7534    2.5586    1.1379 H   0  0  0  0  0
    8.8694    1.1629   -0.4076 H   0  0  0  0  0
    6.0481    0.4139   -1.3297 H   0  0  0  0  0
    7.5550    0.5425   -3.4378 H   0  0  0  0  0
    9.8800    0.4021   -2.5655 H   0  0  0  0  0
    9.5538   -0.6054   -4.7597 H   0  0  0  0  0
   10.2990   -1.9732   -3.8417 H   0  0  0  0  0
    7.1150   -2.2110   -2.1472 H   0  0  0  0  0
    5.7926   -1.0597   -4.6637 H   0  0  0  0  0
    5.1165   -0.6838   -3.0820 H   0  0  0  0  0
    4.8636   -3.0909   -2.5635 H   0  0  0  0  0
    5.5575   -3.5257   -4.1244 H   0  0  0  0  0
    3.7059   -2.3201   -5.2936 H   0  0  0  0  0
    3.0050   -1.8782   -3.7346 H   0  0  0  0  0
    2.7182   -4.2911   -3.1627 H   0  0  0  0  0
    3.4525   -4.7536   -4.6996 H   0  0  0  0  0
    1.6173   -3.5704   -5.9331 H   0  0  0  0  0
    0.8824   -3.1064   -4.4043 H   0  0  0  0  0
    0.5673   -5.5291   -3.8065 H   0  0  0  0  0
    1.3288   -6.0121   -5.3148 H   0  0  0  0  0
   -1.4341   -5.2606   -7.1608 H   0  0  0  0  0
    9.3037   -0.9678   -0.6961 H   0  0  0  0  0
    5.2456    1.4138    0.5655 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 13  2  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 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 57  1  0  0  0
 24 58  1  0  0  0
 25 59  1  0  0  0
M  END

>  <Chemical Name>
alprostadil

>  <PubChem CID>
5280723

>  <Formula>
C20H34O5

>  <Molecular Weight>
354.487000

>  <IUPAC Name>
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1

>  <InChI Key>
GMVPRGQOIOIIMI-DWKJAMRDSA-N

