
 CHEMBL3805176

 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.3951    0.3199    0.1171 C   0  0  0  0  0
   -2.6349   -0.1497    0.8934 C   0  0  0  0  0
   -2.5548   -1.6035    1.4097 C   0  0  0  0  0
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    1.1844   -1.9311    1.6768 C   0  0  0  0  0
    3.3103   -1.1672    0.7555 O   0  0  0  0  0
    1.4387   -0.1567   -1.1091 C   0  0  0  0  0
    1.8962    0.7332   -2.0042 C   0  0  0  0  0
    2.1635    0.4200   -3.4542 C   0  0  0  0  0
    1.3232    1.2907   -4.3912 C   0  0  0  0  0
    1.7586    2.6503   -4.2673 O   0  0  0  0  0
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   -0.1674    3.4280   -5.5626 C   0  0  0  0  0
   -1.0785    4.4577   -5.8098 C   0  0  0  0  0
   -0.9908    5.6562   -5.1018 C   0  0  0  0  0
    0.0169    5.8327   -4.1557 C   0  0  0  0  0
    0.9283    4.8051   -3.9110 C   0  0  0  0  0
   -2.9443   -2.6392    0.3777 C   0  0  0  0  0
   -2.8208   -2.5040   -0.9280 N   0  0  0  0  0
   -3.2619   -3.6537   -1.5875 C   0  0  0  0  0
   -3.7220   -4.6450   -0.7387 C   0  0  0  0  0
   -3.6025   -4.1465    0.8926 S   0  0  0  0  0
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   -2.8118   -2.9117   -3.8204 O   0  0  0  0  0
   -3.7017   -4.9316   -3.5356 O   0  0  0  0  0
   -1.4232    1.4080   -0.0090 H   0  0  0  0  0
   -1.3967   -0.1228   -0.8849 H   0  0  0  0  0
   -2.7248    0.5031    1.7728 H   0  0  0  0  0
   -3.5401    0.0100    0.2960 H   0  0  0  0  0
   -3.2663   -1.6827    2.2420 H   0  0  0  0  0
   -0.2957   -2.1391    0.1451 H   0  0  0  0  0
   -0.2360    0.3910    1.8896 H   0  0  0  0  0
    1.5094    1.2187    0.5272 H   0  0  0  0  0
    2.3046   -0.1723    2.2165 H   0  0  0  0  0
    1.5652   -2.8716    1.2625 H   0  0  0  0  0
    1.1411   -2.0548    2.7646 H   0  0  0  0  0
    3.7013   -0.4111    0.2830 H   0  0  0  0  0
    1.2381   -1.1780   -1.4288 H   0  0  0  0  0
    2.1143    1.7543   -1.6940 H   0  0  0  0  0
    1.9582   -0.6360   -3.6641 H   0  0  0  0  0
    3.2293    0.5947   -3.6441 H   0  0  0  0  0
    0.2612    1.1772   -4.1377 H   0  0  0  0  0
    1.4869    0.9665   -5.4256 H   0  0  0  0  0
   -0.2457    2.5124   -6.1400 H   0  0  0  0  0
   -1.8563    4.3246   -6.5570 H   0  0  0  0  0
   -1.7041    6.4538   -5.2921 H   0  0  0  0  0
    0.0934    6.7675   -3.6070 H   0  0  0  0  0
    1.7135    4.9418   -3.1725 H   0  0  0  0  0
   -4.1119   -5.6195   -0.9978 H   0  0  0  0  0
   -3.5944   -4.8141   -4.5025 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  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 22  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
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 17 48  1  0  0  0
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 19 20  1  0  0  0
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 27 28  2  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3805176

>  <PubChem CID>
127052614

>  <Formula>
C22H25NO5S

>  <Molecular Weight>
415.504000

>  <IUPAC Name>
2-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E)-4-phenoxybut-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(OC2C1C(C(C2)O)C=CCCOC3=CC=CC=C3)C4=NC(=CS4)C(=O)O

>  <Isomeric SMILES>
C1C[C@@H](O[C@@H]2[C@H]1[C@H]([C@@H](C2)O)/C=C/CCOC3=CC=CC=C3)C4=NC(=CS4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H25NO5S/c24-18-12-20-16(9-10-19(28-20)21-23-17(13-29-21)22(25)26)15(18)8-4-5-11-27-14-6-2-1-3-7-14/h1-4,6-8,13,15-16,18-20,24H,5,9-12H2,(H,25,26)/b8-4+/t15-,16-,18-,19-,20+/m1/s1

>  <InChI Key>
GJEDKMXFVUIJBT-QEJOXDNVSA-N

