
 Bay u9773

 69 69  0  0  0  0  0  0  0  0999 V2000
    2.5959    4.8860   -3.6236 C   0  0  0  0  0
    4.1089    4.8814   -3.7677 C   0  0  0  0  0
    4.7216    3.5890   -3.2271 C   0  0  0  0  0
    6.2442    3.6055   -3.3624 C   0  0  0  0  0
    6.8780    2.3371   -2.7867 C   0  0  0  0  0
    8.3740    2.4110   -2.8924 C   0  0  0  0  0
    9.1787    2.6765   -1.8504 C   0  0  0  0  0
   10.6631    2.8668   -1.9646 C   0  0  0  0  0
   10.9847    4.3308   -2.0228 C   0  0  0  0  0
   11.7513    4.9914   -1.1423 C   0  0  0  0  0
   11.9854    6.4114   -1.2655 C   0  0  0  0  0
   12.8413    7.0994   -0.4959 C   0  0  0  0  0
   13.0628    8.5133   -0.6966 C   0  0  0  0  0
   14.0721    9.1935   -0.1294 C   0  0  0  0  0
   14.4472   10.6415   -0.3892 C   0  0  0  0  0
   15.1309   10.8167   -1.7809 C   0  0  0  0  0
   14.1859   10.9479   -2.9882 C   0  0  0  0  0
   14.9280   10.8010   -4.3211 C   0  0  0  0  0
   13.9525   10.8405   -5.4918 C   0  0  0  0  0
   14.6723   10.6174   -6.7879 C   0  0  0  0  0
   15.1608   11.4794   -7.4961 O   0  0  0  0  0
   14.7742    9.3154   -7.1137 O   0  0  0  0  0
   16.0205   11.9418   -1.7626 O   0  0  0  0  0
   12.9829   11.7324   -0.0947 S   0  0  0  0  0
   13.7817   13.2594    0.3530 C   0  0  0  0  0
   13.6525   14.3766   -0.4789 C   0  0  0  0  0
   14.2715   15.5851   -0.1417 C   0  0  0  0  0
   15.0113   15.6882    1.0423 C   0  0  0  0  0
   15.1251   14.5759    1.8840 C   0  0  0  0  0
   14.5079   13.3691    1.5424 C   0  0  0  0  0
   15.6801   16.9478    1.4486 C   0  0  0  0  0
   16.3934   17.0930    2.4238 O   0  0  0  0  0
   15.4098   17.9717    0.6204 O   0  0  0  0  0
    2.1810    5.8189   -4.0181 H   0  0  0  0  0
    2.3021    4.8017   -2.5724 H   0  0  0  0  0
    2.1467    4.0539   -4.1747 H   0  0  0  0  0
    4.5223    5.7428   -3.2300 H   0  0  0  0  0
    4.3708    5.0039   -4.8251 H   0  0  0  0  0
    4.3127    2.7292   -3.7711 H   0  0  0  0  0
    4.4472    3.4664   -2.1723 H   0  0  0  0  0
    6.6437    4.4855   -2.8414 H   0  0  0  0  0
    6.5175    3.7111   -4.4202 H   0  0  0  0  0
    6.5264    1.4540   -3.3326 H   0  0  0  0  0
    6.5712    2.2079   -1.7417 H   0  0  0  0  0
    8.7982    2.2912   -3.8874 H   0  0  0  0  0
    8.7505    2.8281   -0.8615 H   0  0  0  0  0
   11.0482    2.3851   -2.8714 H   0  0  0  0  0
   11.1546    2.3780   -1.1156 H   0  0  0  0  0
   10.5402    4.8682   -2.8595 H   0  0  0  0  0
   12.2122    4.4650   -0.3100 H   0  0  0  0  0
   11.4356    6.9274   -2.0514 H   0  0  0  0  0
   13.4181    6.5962    0.2762 H   0  0  0  0  0
   12.3802    9.0182   -1.3767 H   0  0  0  0  0
   14.7552    8.6650    0.5345 H   0  0  0  0  0
   15.1850   10.9001    0.3800 H   0  0  0  0  0
   15.7809    9.9472   -1.9426 H   0  0  0  0  0
   13.6955   11.9287   -2.9814 H   0  0  0  0  0
   13.4048   10.1846   -2.9484 H   0  0  0  0  0
   15.4791    9.8524   -4.3347 H   0  0  0  0  0
   15.6721   11.5991   -4.4314 H   0  0  0  0  0
   13.4403   11.8080   -5.5468 H   0  0  0  0  0
   13.1710   10.0791   -5.3882 H   0  0  0  0  0
   15.2778    9.3203   -7.9549 H   0  0  0  0  0
   15.4815   12.7467   -1.6755 H   0  0  0  0  0
   13.0699   14.3191   -1.3963 H   0  0  0  0  0
   14.1660   16.4400   -0.8058 H   0  0  0  0  0
   15.6881   14.6460    2.8132 H   0  0  0  0  0
   14.5936   12.5223    2.2198 H   0  0  0  0  0
   15.8956   18.7267    1.0147 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  2  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 19 62  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 63  1  0  0  0
 23 64  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 65  1  0  0  0
 27 28  2  0  0  0
 27 66  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 67  1  0  0  0
 30 68  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 69  1  0  0  0
M  END

>  <Chemical Name>
Bay u9773

>  <PubChem CID>
57340263

>  <Formula>
C27H36O5S

>  <Molecular Weight>
472.640000

>  <IUPAC Name>
4-[(4S,5R,6E,8E,10E,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SC1=CC=C(C=C1)C(=O)O

>  <Isomeric SMILES>
CCCCC/C=C\C/C=C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC1=CC=C(C=C1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(28)15-14-17-26(29)30)33-23-20-18-22(19-21-23)27(31)32/h6-7,9-13,16,18-21,24-25,28H,2-5,8,14-15,17H2,1H3,(H,29,30)(H,31,32)/b7-6-,10-9+,12-11+,16-13+/t24-,25+/m0/s1

>  <InChI Key>
PKJINWOACFYDQN-FFVQPXRTSA-N

