
 Sulprostone

 63 64  0  0  0  0  0  0  0  0999 V2000
   13.0316    1.9557   -8.3458 C   0  0  0  0  0
   13.7707    2.8705   -7.0116 S   0  0  0  0  0
   13.1876    2.4219   -5.7682 O   0  0  0  0  0
   15.2011    2.8594   -7.2155 O   0  0  0  0  0
   13.2737    4.4096   -7.3529 N   0  0  0  0  0
   12.1043    5.0994   -7.0056 C   0  0  0  0  0
   11.8900    6.1795   -7.5432 O   0  0  0  0  0
   11.1878    4.5549   -5.9394 C   0  0  0  0  0
   11.7252    4.9259   -4.5598 C   0  0  0  0  0
   11.0276    4.1458   -3.4475 C   0  0  0  0  0
   11.5622    4.5686   -2.1093 C   0  0  0  0  0
   10.8758    5.3239   -1.2387 C   0  0  0  0  0
   11.4380    5.7954    0.0741 C   0  0  0  0  0
   11.9362    7.2374   -0.0097 C   0  0  0  0  0
   10.9062    8.3632   -0.2613 C   0  0  0  0  0
   11.6339    9.6214    0.2641 C   0  0  0  0  0
   12.4166    9.1878    1.5007 C   0  0  0  0  0
   12.5920    7.7095    1.2699 C   0  0  0  0  0
   13.2432    6.9901    2.0177 O   0  0  0  0  0
   12.5141   10.1408   -0.7367 O   0  0  0  0  0
    9.5239    8.1019    0.3137 C   0  0  0  0  0
    8.9869    8.6050    1.4377 C   0  0  0  0  0
    7.5956    8.3844    1.9752 C   0  0  0  0  0
    6.5779    7.6880    1.0442 C   0  0  0  0  0
    5.2289    7.8919    1.4898 O   0  0  0  0  0
    4.6735    9.1224    1.2629 C   0  0  0  0  0
    3.6872    9.5020    2.1761 C   0  0  0  0  0
    3.0434   10.7348    2.0549 C   0  0  0  0  0
    3.3738   11.5908    1.0071 C   0  0  0  0  0
    4.3432   11.2101    0.0813 C   0  0  0  0  0
    4.9908    9.9769    0.2057 C   0  0  0  0  0
    7.7546    7.6440    3.1886 O   0  0  0  0  0
   13.4323    2.3260   -9.2920 H   0  0  0  0  0
   11.9479    2.0744   -8.3053 H   0  0  0  0  0
   13.2960    0.9036   -8.2203 H   0  0  0  0  0
   13.9072    4.9215   -7.9641 H   0  0  0  0  0
   11.0466    3.4794   -6.0696 H   0  0  0  0  0
   10.1979    5.0063   -6.0803 H   0  0  0  0  0
   11.5857    6.0046   -4.4047 H   0  0  0  0  0
   12.8079    4.7557   -4.5064 H   0  0  0  0  0
   11.1993    3.0702   -3.5710 H   0  0  0  0  0
    9.9440    4.3042   -3.5025 H   0  0  0  0  0
   12.5768    4.2505   -1.8721 H   0  0  0  0  0
    9.8651    5.6348   -1.4895 H   0  0  0  0  0
   12.2685    5.1427    0.3745 H   0  0  0  0  0
   10.6822    5.6753    0.8594 H   0  0  0  0  0
   12.7165    7.2992   -0.7822 H   0  0  0  0  0
   10.7672    8.4673   -1.3465 H   0  0  0  0  0
   10.9437   10.4373    0.5000 H   0  0  0  0  0
   13.3914    9.6767    1.5717 H   0  0  0  0  0
   11.8417    9.3262    2.4193 H   0  0  0  0  0
   13.2730    9.5456   -0.8601 H   0  0  0  0  0
    8.9170    7.4393   -0.3010 H   0  0  0  0  0
    9.5706    9.2659    2.0740 H   0  0  0  0  0
    7.2042    9.3638    2.2702 H   0  0  0  0  0
    6.7387    6.6036    1.0787 H   0  0  0  0  0
    6.6865    7.9772   -0.0048 H   0  0  0  0  0
    3.4284    8.8373    2.9967 H   0  0  0  0  0
    2.2857   11.0244    2.7779 H   0  0  0  0  0
    2.8723   12.5500    0.9081 H   0  0  0  0  0
    4.5920   11.8717   -0.7448 H   0  0  0  0  0
    5.7196    9.7131   -0.5516 H   0  0  0  0  0
    8.0552    6.7506    2.9511 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 32  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
Sulprostone

>  <PubChem CID>
5312153

>  <Formula>
C23H31NO7S

>  <Molecular Weight>
465.561000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)NC(=O)CCCC=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O

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

>  <InChI Std. ID>
InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1

>  <InChI Key>
UQZVCDCIMBLVNR-TWYODKAFSA-N

