
 CHEMBL12114

 59 59  0  0  0  0  0  0  0  0999 V2000
    9.9092   -2.2788    5.1462 C   0  0  0  0  0
    9.9476   -1.2572    4.0209 C   0  0  0  0  0
    8.5412   -0.8111    3.6226 C   0  0  0  0  0
    8.5800    0.1833    2.4599 C   0  0  0  0  0
    7.1670    0.6009    2.0460 C   0  0  0  0  0
    7.1244    1.5714    0.8559 C   0  0  0  0  0
    7.7156    0.9764   -0.3990 C   0  0  0  0  0
    7.0408    0.4015   -1.4100 C   0  0  0  0  0
    7.6182   -0.2171   -2.6655 C   0  0  0  0  0
    9.1420   -0.4681   -2.7138 C   0  0  0  0  0
    9.2990   -1.2565   -4.0069 C   0  0  0  0  0
    8.0623   -2.1681   -4.0547 C   0  0  0  0  0
    7.0656   -1.6264   -2.9947 C   0  0  0  0  0
    5.5839   -1.6523   -3.3964 C   0  0  0  0  0
    5.0683   -3.0594   -3.5246 C   0  0  0  0  0
    4.2411   -3.6336   -2.6371 C   0  0  0  0  0
    3.7596   -5.0519   -2.7413 C   0  0  0  0  0
    4.3857   -5.9166   -1.6475 C   0  0  0  0  0
    3.9126   -7.3608   -1.7424 C   0  0  0  0  0
    4.5894   -8.2010   -0.6996 C   0  0  0  0  0
    5.6446   -8.7984   -0.8262 O   0  0  0  0  0
    3.9257   -8.2142    0.4713 O   0  0  0  0  0
    7.5373   -2.1886   -5.3766 O   0  0  0  0  0
    9.6132   -1.3065   -1.6581 O   0  0  0  0  0
    5.7739    1.9608    0.6237 O   0  0  0  0  0
   10.9252   -2.5810    5.4188 H   0  0  0  0  0
    9.3587   -3.1753    4.8428 H   0  0  0  0  0
    9.4267   -1.8643    6.0370 H   0  0  0  0  0
   10.4587   -1.6965    3.1562 H   0  0  0  0  0
   10.5365   -0.3896    4.3401 H   0  0  0  0  0
    8.0412   -0.3527    4.4844 H   0  0  0  0  0
    7.9483   -1.6878    3.3338 H   0  0  0  0  0
    9.1009   -0.2817    1.6154 H   0  0  0  0  0
    9.1554    1.0709    2.7487 H   0  0  0  0  0
    6.6578    1.0684    2.8992 H   0  0  0  0  0
    6.5740   -0.2931    1.8089 H   0  0  0  0  0
    7.6749    2.4865    1.1003 H   0  0  0  0  0
    8.8005    1.0505   -0.4465 H   0  0  0  0  0
    5.9542    0.3940   -1.3540 H   0  0  0  0  0
    7.3541    0.4584   -3.4926 H   0  0  0  0  0
    9.7284    0.4554   -2.7196 H   0  0  0  0  0
    9.3210   -0.5798   -4.8692 H   0  0  0  0  0
   10.2178   -1.8526   -4.0230 H   0  0  0  0  0
    8.3375   -3.1982   -3.8011 H   0  0  0  0  0
    7.1809   -2.2414   -2.0884 H   0  0  0  0  0
    5.4229   -1.1216   -4.3418 H   0  0  0  0  0
    4.9834   -1.1195   -2.6508 H   0  0  0  0  0
    5.4199   -3.6274   -4.3853 H   0  0  0  0  0
    3.8973   -3.0683   -1.7732 H   0  0  0  0  0
    3.9970   -5.4700   -3.7271 H   0  0  0  0  0
    2.6671   -5.0586   -2.6485 H   0  0  0  0  0
    4.1362   -5.5112   -0.6580 H   0  0  0  0  0
    5.4804   -5.8831   -1.7268 H   0  0  0  0  0
    4.1442   -7.7902   -2.7238 H   0  0  0  0  0
    2.8265   -7.4346   -1.6158 H   0  0  0  0  0
    4.4842   -8.7729    1.0518 H   0  0  0  0  0
    7.3560   -1.2761   -5.6567 H   0  0  0  0  0
    9.1265   -1.0890   -0.8462 H   0  0  0  0  0
    5.2257    1.1602    0.6624 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 13  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 13  1  0  0  0
 12 23  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  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  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 22  1  0  0  0
 20 21  2  0  0  0
 22 56  1  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>
CHEMBL12114

>  <PubChem CID>
12314605

>  <Formula>
C20H34O5

>  <Molecular Weight>
354.487000

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

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/C1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17?,18-,19+/m0/s1

>  <InChI Key>
PXGPLTODNUVGFL-AFSIVQRVSA-N

