
 thromboxane B2

 60 60  0  0  0  0  0  0  0  0999 V2000
    1.2845   -2.3956    2.7447 C   0  0  0  0  0
    2.7719   -2.1490    2.5492 C   0  0  0  0  0
    3.0442   -0.7224    2.0734 C   0  0  0  0  0
    4.5381   -0.4891    1.8362 C   0  0  0  0  0
    4.7995    0.9303    1.3258 C   0  0  0  0  0
    6.2797    1.2340    1.0503 C   0  0  0  0  0
    6.8735    0.3330   -0.0039 C   0  0  0  0  0
    7.0413    0.6234   -1.3056 C   0  0  0  0  0
    7.5820   -0.2403   -2.4205 C   0  0  0  0  0
    8.3546   -1.5562   -2.1543 C   0  0  0  0  0
    7.3962   -2.6823   -1.7242 C   0  0  0  0  0
    6.2316   -2.7955   -2.7003 C   0  0  0  0  0
    5.5702   -1.4433   -2.8944 C   0  0  0  0  0
    6.5084   -0.4779   -3.3458 O   0  0  0  0  0
    4.5498   -1.5462   -3.8720 O   0  0  0  0  0
    8.0472   -3.9495   -1.6591 O   0  0  0  0  0
    9.5688   -1.3354   -1.2279 C   0  0  0  0  0
   10.5795   -2.4478   -1.2806 C   0  0  0  0  0
   11.6809   -2.4277   -2.0473 C   0  0  0  0  0
   12.6812   -3.5473   -2.0894 C   0  0  0  0  0
   12.5674   -4.3345   -3.3937 C   0  0  0  0  0
   13.5652   -5.4840   -3.4338 C   0  0  0  0  0
   13.3809   -6.2895   -4.6869 C   0  0  0  0  0
   12.6057   -7.2173   -4.8400 O   0  0  0  0  0
   14.1468   -5.8533   -5.7047 O   0  0  0  0  0
    6.4098    2.5971    0.6599 O   0  0  0  0  0
    1.1120   -3.4201    3.0889 H   0  0  0  0  0
    0.7378   -2.2565    1.8065 H   0  0  0  0  0
    0.8675   -1.7112    3.4902 H   0  0  0  0  0
    3.1606   -2.8670    1.8176 H   0  0  0  0  0
    3.2961   -2.3324    3.4942 H   0  0  0  0  0
    2.6725   -0.0077    2.8176 H   0  0  0  0  0
    2.4932   -0.5362    1.1432 H   0  0  0  0  0
    4.8988   -1.2255    1.1089 H   0  0  0  0  0
    5.0920   -0.6528    2.7682 H   0  0  0  0  0
    4.4226    1.6581    2.0562 H   0  0  0  0  0
    4.2144    1.1056    0.4127 H   0  0  0  0  0
    6.8608    1.1172    1.9718 H   0  0  0  0  0
    7.1577   -0.6414    0.3796 H   0  0  0  0  0
    6.7338    1.6083   -1.6564 H   0  0  0  0  0
    8.2815    0.4105   -2.9631 H   0  0  0  0  0
    8.7610   -1.8673   -3.1302 H   0  0  0  0  0
    7.0033   -2.4934   -0.7218 H   0  0  0  0  0
    6.5960   -3.1794   -3.6631 H   0  0  0  0  0
    5.5044   -3.5404   -2.3544 H   0  0  0  0  0
    5.0896   -1.1070   -1.9698 H   0  0  0  0  0
    5.0099   -1.7643   -4.6988 H   0  0  0  0  0
    8.5346   -4.0873   -2.4910 H   0  0  0  0  0
    9.2555   -1.2214   -0.1854 H   0  0  0  0  0
   10.0651   -0.3948   -1.5008 H   0  0  0  0  0
   10.3796   -3.3104   -0.6457 H   0  0  0  0  0
   11.8838   -1.5686   -2.6841 H   0  0  0  0  0
   12.5395   -4.2213   -1.2356 H   0  0  0  0  0
   13.6871   -3.1221   -1.9907 H   0  0  0  0  0
   12.7346   -3.6703   -4.2514 H   0  0  0  0  0
   11.5486   -4.7291   -3.5030 H   0  0  0  0  0
   13.4315   -6.1577   -2.5796 H   0  0  0  0  0
   14.5975   -5.1187   -3.3863 H   0  0  0  0  0
   13.9109   -6.4447   -6.4498 H   0  0  0  0  0
    5.7240    2.7789   -0.0036 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  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 26  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 46  1  0  0  0
 15 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  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 59  1  0  0  0
 26 60  1  0  0  0
M  END

>  <Chemical Name>
thromboxane B2

>  <PubChem CID>
5283137

>  <Formula>
C20H34O6

>  <Molecular Weight>
370.486000

>  <IUPAC Name>
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

>  <InChI Key>
XNRNNGPBEPRNAR-JQBLCGNGSA-N

