
 SCHEMBL2011904

 62 63  0  0  0  0  0  0  0  0999 V2000
    2.2179   -1.8497    2.1420 C   0  0  0  0  0
    3.6322   -1.5606    1.6668 C   0  0  0  0  0
    3.8762   -0.0600    1.5006 C   0  0  0  0  0
    5.2889    0.2087    0.9799 C   0  0  0  0  0
    5.5531    1.7063    0.7992 C   0  0  0  0  0
    6.9800    2.0185    0.3170 C   0  0  0  0  0
    7.2438    1.5204   -1.0880 C   0  0  0  0  0
    6.8372    2.2512   -2.2102 C   0  0  0  0  0
    7.0217    1.7439   -3.4989 C   0  0  0  0  0
    7.6027    0.4832   -3.7046 C   0  0  0  0  0
    8.0135   -0.2444   -2.5809 C   0  0  0  0  0
    7.8493    0.2732   -1.2919 C   0  0  0  0  0
    7.7083   -0.0578   -5.1141 C   0  0  0  0  0
    8.9955   -0.8320   -5.4306 C   0  0  0  0  0
    8.6966   -1.5142   -6.7566 C   0  0  0  0  0
    7.2169   -1.7800   -6.6466 C   0  0  0  0  0
    6.6154   -2.5017   -7.4329 O   0  0  0  0  0
    6.5798   -1.0526   -5.4729 C   0  0  0  0  0
    5.2742   -0.3469   -5.8485 C   0  0  0  0  0
    4.1084   -1.2915   -5.9542 C   0  0  0  0  0
    3.0877   -1.3261   -5.0833 C   0  0  0  0  0
    1.9193   -2.2601   -5.2140 C   0  0  0  0  0
    1.9614   -3.3520   -4.1466 C   0  0  0  0  0
    0.7877   -4.3116   -4.2951 C   0  0  0  0  0
    0.8819   -5.4155   -3.2837 C   0  0  0  0  0
    1.4604   -6.4793   -3.4259 O   0  0  0  0  0
    0.2753   -5.1103   -2.1215 O   0  0  0  0  0
    7.1756    3.4341    0.3525 O   0  0  0  0  0
    2.0718   -2.9280    2.2602 H   0  0  0  0  0
    1.4801   -1.4846    1.4205 H   0  0  0  0  0
    2.0224   -1.3719    3.1071 H   0  0  0  0  0
    3.8009   -2.0741    0.7128 H   0  0  0  0  0
    4.3466   -1.9750    2.3878 H   0  0  0  0  0
    3.7324    0.4464    2.4625 H   0  0  0  0  0
    3.1421    0.3571    0.8006 H   0  0  0  0  0
    5.4117   -0.3136    0.0250 H   0  0  0  0  0
    6.0240   -0.2100    1.6779 H   0  0  0  0  0
    5.3824    2.2200    1.7544 H   0  0  0  0  0
    4.8203    2.1332    0.1018 H   0  0  0  0  0
    7.7165    1.5848    1.0040 H   0  0  0  0  0
    6.3659    3.2241   -2.0827 H   0  0  0  0  0
    6.6848    2.3419   -4.3434 H   0  0  0  0  0
    8.4513   -1.2340   -2.6794 H   0  0  0  0  0
    8.1729   -0.3233   -0.4415 H   0  0  0  0  0
    7.6746    0.7926   -5.8126 H   0  0  0  0  0
    9.2147   -1.5991   -4.6795 H   0  0  0  0  0
    9.8695   -0.1760   -5.4954 H   0  0  0  0  0
    8.8756   -0.8438   -7.6018 H   0  0  0  0  0
    9.2581   -2.4439   -6.8717 H   0  0  0  0  0
    6.4295   -1.7808   -4.6655 H   0  0  0  0  0
    5.3818    0.1693   -6.8108 H   0  0  0  0  0
    5.0393    0.4257   -5.1078 H   0  0  0  0  0
    4.1148   -1.9731   -6.8045 H   0  0  0  0  0
    3.0783   -0.6493   -4.2310 H   0  0  0  0  0
    1.9018   -2.7171   -6.2111 H   0  0  0  0  0
    0.9950   -1.6773   -5.1199 H   0  0  0  0  0
    1.9468   -2.9017   -3.1455 H   0  0  0  0  0
    2.9038   -3.9105   -4.2206 H   0  0  0  0  0
    0.7722   -4.7687   -5.2912 H   0  0  0  0  0
   -0.1699   -3.7920   -4.1743 H   0  0  0  0  0
    0.4320   -5.8984   -1.5600 H   0  0  0  0  0
    7.0903    3.7109    1.2795 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  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 28  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
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 15 16  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 59  1  0  0  0
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 25 27  1  0  0  0
 25 26  2  0  0  0
 27 61  1  0  0  0
 28 62  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2011904

>  <PubChem CID>
59465571

>  <Formula>
C24H34O4

>  <Molecular Weight>
386.532000

>  <IUPAC Name>
(Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C1=CC=C(C=C1)C2CCC(=O)C2CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCCC(C1=CC=C(C=C1)[C@H]2CCC(=O)[C@@H]2C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C24H34O4/c1-2-3-6-10-22(25)19-14-12-18(13-15-19)20-16-17-23(26)21(20)9-7-4-5-8-11-24(27)28/h4,7,12-15,20-22,25H,2-3,5-6,8-11,16-17H2,1H3,(H,27,28)/b7-4-/t20-,21-,22?/m1/s1

>  <InChI Key>
BCHXZTZHDBHTJJ-ITDWLTTLSA-N

