
 CHEMBL177760

 58 59  0  0  0  0  0  0  0  0999 V2000
    7.8341   -2.9530    5.1852 C   0  0  0  0  0
    7.1766   -1.7668    4.4982 C   0  0  0  0  0
    8.2164   -0.8020    3.9281 C   0  0  0  0  0
    7.5485    0.3906    3.2386 C   0  0  0  0  0
    8.5923    1.3403    2.6552 C   0  0  0  0  0
    7.7663    2.7402    1.8349 S   0  0  0  0  0
    9.2429    3.6092    1.2223 C   0  0  0  0  0
    8.8216    4.8619    0.4555 C   0  0  0  0  0
   10.0243    5.6596   -0.0550 C   0  0  0  0  0
   10.9838    4.9338   -1.0095 C   0  0  0  0  0
   10.3083    4.3754   -2.2599 C   0  0  0  0  0
    9.9866    5.6449   -3.0465 C   0  0  0  0  0
   10.5339    6.7382   -2.1281 C   0  0  0  0  0
    9.6217    6.8973   -0.8972 C   0  0  0  0  0
    9.8702    8.1995   -0.1209 C   0  0  0  0  0
    9.4514    9.4130   -0.9034 C   0  0  0  0  0
    8.2490    9.9973   -0.7869 C   0  0  0  0  0
    7.8249   11.1941   -1.5879 C   0  0  0  0  0
    6.8141   10.7966   -2.6633 C   0  0  0  0  0
    6.3873   11.9985   -3.4954 C   0  0  0  0  0
    5.4641   11.5665   -4.5968 C   0  0  0  0  0
    5.7942   11.1914   -5.7093 O   0  0  0  0  0
    4.1699   11.5826   -4.2285 O   0  0  0  0  0
   11.6897    6.0708   -1.5657 O   0  0  0  0  0
    7.0720   -3.6314    5.5813 H   0  0  0  0  0
    8.4629   -2.6244    6.0187 H   0  0  0  0  0
    8.4585   -3.5158    4.4841 H   0  0  0  0  0
    6.5373   -1.2429    5.2183 H   0  0  0  0  0
    6.5276   -2.1320    3.6938 H   0  0  0  0  0
    8.8541   -1.3322    3.2102 H   0  0  0  0  0
    8.8670   -0.4430    4.7349 H   0  0  0  0  0
    6.9207    0.9209    3.9659 H   0  0  0  0  0
    6.8888    0.0220    2.4429 H   0  0  0  0  0
    9.2120    0.8144    1.9215 H   0  0  0  0  0
    9.2404    1.7259    3.4489 H   0  0  0  0  0
    9.8007    2.9293    0.5714 H   0  0  0  0  0
    9.8761    3.8808    2.0730 H   0  0  0  0  0
    8.2331    5.5165    1.1124 H   0  0  0  0  0
    8.1640    4.5913   -0.3795 H   0  0  0  0  0
   10.6093    5.9924    0.8141 H   0  0  0  0  0
   11.6687    4.2386   -0.5182 H   0  0  0  0  0
   11.0179    3.7681   -2.8342 H   0  0  0  0  0
    9.4309    3.7575   -2.0553 H   0  0  0  0  0
   10.5300    5.6330   -3.9980 H   0  0  0  0  0
    8.9201    5.7586   -3.2622 H   0  0  0  0  0
   10.8040    7.6581   -2.6503 H   0  0  0  0  0
    8.5659    6.8630   -1.1960 H   0  0  0  0  0
   10.9304    8.3027    0.1418 H   0  0  0  0  0
    9.3203    8.1645    0.8285 H   0  0  0  0  0
   10.1818    9.8153   -1.6030 H   0  0  0  0  0
    7.5161    9.5919   -0.0916 H   0  0  0  0  0
    8.6944   11.6731   -2.0548 H   0  0  0  0  0
    7.3842   11.9337   -0.9088 H   0  0  0  0  0
    5.9318   10.3366   -2.1995 H   0  0  0  0  0
    7.2508   10.0323   -3.3199 H   0  0  0  0  0
    7.2519   12.4905   -3.9551 H   0  0  0  0  0
    5.8877   12.7537   -2.8784 H   0  0  0  0  0
    3.6931   11.2579   -5.0212 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 14  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 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
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 17 18  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 21  1  0  0  0
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 20 57  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL177760

>  <PubChem CID>
44387046

>  <Formula>
C20H34O3S

>  <Molecular Weight>
354.549000

>  <IUPAC Name>
(Z)-7-[2-(2-pentylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-3-yl]hept-5-enoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCSCCC1C2CCC(C1CC=CCCCC(=O)O)O2

>  <Isomeric SMILES>
CCCCCSCCC1C2CCC(C1C/C=C\CCCC(=O)O)O2

>  <InChI Std. ID>
InChI=1S/C20H34O3S/c1-2-3-8-14-24-15-13-17-16(18-11-12-19(17)23-18)9-6-4-5-7-10-20(21)22/h4,6,16-19H,2-3,5,7-15H2,1H3,(H,21,22)/b6-4-

>  <InChI Key>
AIXODEBHLBBHQA-XQRVVYSFSA-N

