
 9,11-azo PGH2

 57 58  0  0  0  0  0  0  0  0999 V2000
    4.1253    8.4603   -2.3536 C   0  0  0  0  0
    4.2229    7.0007   -1.9412 C   0  0  0  0  0
    5.6770    6.5332   -1.8686 C   0  0  0  0  0
    5.7614    5.0507   -1.5000 C   0  0  0  0  0
    7.2124    4.5689   -1.4463 C   0  0  0  0  0
    7.3547    3.0941   -1.0452 C   0  0  0  0  0
    6.7613    2.1277   -2.0787 C   0  0  0  0  0
    6.9202    0.6586   -1.6624 C   0  0  0  0  0
    6.2136   -0.2830   -2.6388 C   0  0  0  0  0
    6.3481   -1.8082   -2.2365 C   0  0  0  0  0
    4.8141   -2.1149   -2.1716 C   0  0  0  0  0
    4.1732   -2.1903   -3.3742 N   0  0  0  0  0
    3.9651   -0.8471   -3.5702 N   0  0  0  0  0
    4.6681   -0.2095   -2.5278 C   0  0  0  0  0
    4.1100   -1.0359   -1.5210 C   0  0  0  0  0
    7.1384   -2.6318   -3.2542 C   0  0  0  0  0
    7.3943   -4.0312   -2.7629 C   0  0  0  0  0
    6.6449   -5.0870   -3.1159 C   0  0  0  0  0
    6.8669   -6.4794   -2.6029 C   0  0  0  0  0
    5.8087   -6.8509   -1.5656 C   0  0  0  0  0
    6.0348   -8.2558   -1.0232 C   0  0  0  0  0
    5.0473   -8.5610    0.0655 C   0  0  0  0  0
    5.1904   -8.3266    1.2540 O   0  0  0  0  0
    3.9110   -9.1095   -0.4000 O   0  0  0  0  0
    8.7432    2.8049   -0.8780 O   0  0  0  0  0
    3.0769    8.7730   -2.3939 H   0  0  0  0  0
    4.5643    8.6178   -3.3438 H   0  0  0  0  0
    4.6459    9.1062   -1.6394 H   0  0  0  0  0
    3.6695    6.3877   -2.6622 H   0  0  0  0  0
    3.7410    6.8678   -0.9657 H   0  0  0  0  0
    6.2202    7.1311   -1.1268 H   0  0  0  0  0
    6.1643    6.6977   -2.8373 H   0  0  0  0  0
    5.1984    4.4742   -2.2413 H   0  0  0  0  0
    5.2837    4.8848   -0.5270 H   0  0  0  0  0
    7.7749    5.1828   -0.7308 H   0  0  0  0  0
    7.6974    4.7332   -2.4173 H   0  0  0  0  0
    6.8753    2.9336   -0.0728 H   0  0  0  0  0
    7.2606    2.2704   -3.0452 H   0  0  0  0  0
    5.6991    2.3478   -2.2216 H   0  0  0  0  0
    6.5305    0.5260   -0.6453 H   0  0  0  0  0
    7.9858    0.4008   -1.6317 H   0  0  0  0  0
    6.5352   -0.1032   -3.6722 H   0  0  0  0  0
    6.7719   -1.9152   -1.2285 H   0  0  0  0  0
    3.7388   -0.5121   -4.5018 H   0  0  0  0  0
    4.2786   -0.8014   -0.4743 H   0  0  0  0  0
    8.1132   -2.1585   -3.4257 H   0  0  0  0  0
    6.6395   -2.6553   -4.2306 H   0  0  0  0  0
    8.2230   -4.1629   -2.0703 H   0  0  0  0  0
    5.7985   -4.9426   -3.7877 H   0  0  0  0  0
    7.8677   -6.5709   -2.1628 H   0  0  0  0  0
    6.8300   -7.1756   -3.4491 H   0  0  0  0  0
    4.8062   -6.7831   -2.0071 H   0  0  0  0  0
    5.8300   -6.1307   -0.7372 H   0  0  0  0  0
    7.0416   -8.3618   -0.6020 H   0  0  0  0  0
    5.9457   -9.0087   -1.8149 H   0  0  0  0  0
    3.3550   -9.2186    0.3993 H   0  0  0  0  0
    9.1990    3.0333   -1.7061 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  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 42  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
M  END

>  <Chemical Name>
9,11-azo PGH2

>  <PubChem CID>
91898394

>  <Formula>
C20H32N2O3

>  <Molecular Weight>
348.487000

>  <IUPAC Name>
(Z)-7-[(5R,6R)-6-[(3S)-3-hydroxyoctyl]-2,3-diazabicyclo[2.2.1]hepta-1(7),3-dien-5-yl]hept-5-enoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(CCC1C(C2=NNC1=C2)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](CC[C@@H]1[C@H](C2=NNC1=C2)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H32N2O3/c1-2-3-6-9-15(23)12-13-17-16(18-14-19(17)22-21-18)10-7-4-5-8-11-20(24)25/h4,7,14-17,23H,2-3,5-6,8-13H2,1H3,(H,21,22)(H,24,25)/b7-4-/t15-,16+,17+/m0/s1

>  <InChI Key>
FGQIMKRBQPYKDG-NPQWLNPFSA-N

