
 BAYu9773

 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
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    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
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   12.8413    7.0994   -0.4959 C   0  0  0  0  0
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   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
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   15.6721   11.5991   -4.4314 H   0  0  0  0  0
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   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
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M  END

>  <Chemical Name>
BAYu9773

>  <PubChem CID>
5311015

>  <Formula>
C27H36O5S

>  <Molecular Weight>
472.640000

>  <IUPAC Name>
4-[(4S,5R,6E,8E,10Z,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-RBVMPENBSA-N

