
 butaprost acid

 66 67  0  0  0  0  0  0  0  0999 V2000
    7.9940    1.9415    0.7638 C   0  0  0  0  0
    6.9567    3.0545    0.7850 C   0  0  0  0  0
    6.9510    3.8416   -0.5253 C   0  0  0  0  0
    5.9984    5.0578   -0.5181 C   0  0  0  0  0
    6.4967    6.2246    0.4020 C   0  0  0  0  0
    6.2214    7.2060   -0.7494 C   0  0  0  0  0
    6.3103    6.0165   -1.7199 C   0  0  0  0  0
    4.4835    4.7533   -0.3790 C   0  0  0  0  0
    3.9847    3.7351   -1.4240 C   0  0  0  0  0
    2.5413    3.3469   -1.2293 C   0  0  0  0  0
    1.4942    4.0226   -1.7298 C   0  0  0  0  0
    0.0343    3.6517   -1.5657 C   0  0  0  0  0
   -0.3237    2.6503   -0.4445 C   0  0  0  0  0
   -1.8460    2.6517   -0.4305 C   0  0  0  0  0
   -2.1402    4.0891   -0.7915 C   0  0  0  0  0
   -3.2677    4.5697   -0.7472 O   0  0  0  0  0
   -0.8972    4.8449   -1.2505 C   0  0  0  0  0
   -1.1756    5.7466   -2.4560 C   0  0  0  0  0
   -1.7336    7.1084   -2.0264 C   0  0  0  0  0
   -2.0533    7.9884   -3.2357 C   0  0  0  0  0
   -2.5829    9.3550   -2.7983 C   0  0  0  0  0
   -2.9446   10.2247   -4.0016 C   0  0  0  0  0
   -3.4667   11.5865   -3.5612 C   0  0  0  0  0
   -3.8335   12.4192   -4.7542 C   0  0  0  0  0
   -3.0869   13.1549   -5.3782 O   0  0  0  0  0
   -5.1142   12.2518   -5.1339 O   0  0  0  0  0
    0.1092    3.0798    0.8483 O   0  0  0  0  0
    4.2028    4.3329    0.9588 O   0  0  0  0  0
    7.9875    1.4017    1.7159 H   0  0  0  0  0
    9.0003    2.3402    0.6045 H   0  0  0  0  0
    7.7763    1.2227   -0.0333 H   0  0  0  0  0
    7.1595    3.7223    1.6295 H   0  0  0  0  0
    5.9835    2.5916    0.9625 H   0  0  0  0  0
    6.7134    3.1749   -1.3617 H   0  0  0  0  0
    7.9767    4.1880   -0.7133 H   0  0  0  0  0
    7.5588    6.1717    0.6715 H   0  0  0  0  0
    5.9228    6.4091    1.3146 H   0  0  0  0  0
    5.2310    7.6725   -0.7085 H   0  0  0  0  0
    6.9715    7.9884   -0.8923 H   0  0  0  0  0
    5.5866    6.0353   -2.5397 H   0  0  0  0  0
    7.3103    5.8992   -2.1560 H   0  0  0  0  0
    3.9122    5.6802   -0.5135 H   0  0  0  0  0
    4.5611    2.8054   -1.3625 H   0  0  0  0  0
    4.1387    4.1250   -2.4372 H   0  0  0  0  0
    2.3864    2.4379   -0.6519 H   0  0  0  0  0
    1.6976    4.9066   -2.3336 H   0  0  0  0  0
   -0.2794    3.2112   -2.5248 H   0  0  0  0  0
    0.0749    1.6477   -0.6264 H   0  0  0  0  0
   -2.2566    2.0085   -1.2134 H   0  0  0  0  0
   -2.2669    2.4129    0.5484 H   0  0  0  0  0
   -0.5082    5.4199   -0.4012 H   0  0  0  0  0
   -1.8839    5.2592   -3.1378 H   0  0  0  0  0
   -0.2546    5.9187   -3.0237 H   0  0  0  0  0
   -0.9993    7.6160   -1.3885 H   0  0  0  0  0
   -2.6409    6.9761   -1.4269 H   0  0  0  0  0
   -2.7993    7.4879   -3.8650 H   0  0  0  0  0
   -1.1513    8.1215   -3.8452 H   0  0  0  0  0
   -1.8250    9.8642   -2.1905 H   0  0  0  0  0
   -3.4683    9.2207   -2.1648 H   0  0  0  0  0
   -3.7024    9.7170   -4.6113 H   0  0  0  0  0
   -2.0646   10.3569   -4.6436 H   0  0  0  0  0
   -2.7102   12.1328   -2.9864 H   0  0  0  0  0
   -4.3427   11.4872   -2.9101 H   0  0  0  0  0
   -5.2063   12.8278   -5.9218 H   0  0  0  0  0
    0.9855    3.4974    0.7724 H   0  0  0  0  0
    4.0943    3.3686    0.9680 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 28  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 64  1  0  0  0
 27 65  1  0  0  0
 28 66  1  0  0  0
M  END

>  <Chemical Name>
butaprost acid

>  <PubChem CID>
25886893

>  <Formula>
C23H38O5

>  <Molecular Weight>
394.552000

>  <IUPAC Name>
7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1(CCC1)C(CC=CC2C(CC(=O)C2CCCCCCC(=O)O)O)O

>  <Isomeric SMILES>
CCCC1(CCC1)[C@H](C/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C23H38O5/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h7,10,17-18,20-21,25-26H,2-6,8-9,11-16H2,1H3,(H,27,28)/b10-7+/t17-,18-,20-,21+/m1/s1

>  <InChI Key>
PAYNQYXOKJDXAV-ZHIWTBQHSA-N

