
 CHEMBL3793892

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.4957   -0.4706    1.4780 C   0  0  0  0  0
    2.6076   -1.2670    2.1014 C   0  0  0  0  0
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    4.4579   -2.8351    1.8160 C   0  0  0  0  0
    3.3942   -2.1013    1.2838 C   0  0  0  0  0
    5.2930   -3.6629    1.1167 O   0  0  0  0  0
    4.9586   -3.9133   -0.2518 C   0  0  0  0  0
    5.9454   -4.9364   -0.8252 C   0  0  0  0  0
    5.8261   -6.3681   -0.2653 C   0  0  0  0  0
    5.3015   -6.6213    1.1378 C   0  0  0  0  0
    5.1875   -8.1353    1.3570 C   0  0  0  0  0
    4.4833   -8.8800    0.2064 C   0  0  0  0  0
    4.9626   -8.4772   -1.0950 O   0  0  0  0  0
    4.9326   -7.0699   -1.2780 C   0  0  0  0  0
    5.5627   -6.6325   -2.5900 C   0  0  0  0  0
    5.8067   -5.1362   -2.3622 C   0  0  0  0  0
    4.7102   -4.3961   -2.8878 O   0  0  0  0  0
    2.9742   -8.7585    0.2496 C   0  0  0  0  0
    2.3104   -7.7002    0.6705 N   0  0  0  0  0
    0.9346   -7.9132    0.5944 C   0  0  0  0  0
    0.5865   -9.1599    0.1078 C   0  0  0  0  0
    1.9865  -10.0693   -0.2723 S   0  0  0  0  0
   -0.0405   -6.9061    1.0004 C   0  0  0  0  0
   -1.2551   -7.0603    1.0090 O   0  0  0  0  0
    0.4941   -5.7237    1.3851 O   0  0  0  0  0
    2.0351   -0.1390    4.5301 Cl  0  0  0  0  0
    0.5825   -0.5329    2.0773 H   0  0  0  0  0
    1.2445   -0.8513    0.4826 H   0  0  0  0  0
    1.7964    0.5764    1.3760 H   0  0  0  0  0
    4.2234   -1.8335    5.0584 H   0  0  0  0  0
    5.5691   -3.3020    3.5988 H   0  0  0  0  0
    3.1594   -2.1566    0.2244 H   0  0  0  0  0
    5.0533   -2.9735   -0.8091 H   0  0  0  0  0
    3.9326   -4.2936   -0.3303 H   0  0  0  0  0
    6.9625   -4.5890   -0.5982 H   0  0  0  0  0
    6.8280   -6.8247   -0.3115 H   0  0  0  0  0
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    4.3206   -6.1577    1.2833 H   0  0  0  0  0
    6.2102   -8.5291    1.4311 H   0  0  0  0  0
    4.6997   -8.3414    2.3169 H   0  0  0  0  0
    4.7413   -9.9421    0.3062 H   0  0  0  0  0
    3.8984   -6.7055   -1.2397 H   0  0  0  0  0
    4.9098   -6.8491   -3.4415 H   0  0  0  0  0
    6.5092   -7.1631   -2.7520 H   0  0  0  0  0
    6.7111   -4.8028   -2.8825 H   0  0  0  0  0
    4.6622   -4.5793   -3.8433 H   0  0  0  0  0
   -0.4056   -9.5632   -0.0416 H   0  0  0  0  0
   -0.2814   -5.1804    1.6252 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3793892

>  <PubChem CID>
118352160

>  <Formula>
C20H22ClNO5S

>  <Molecular Weight>
423.908000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OCC2C3CCC(OC3CC2O)C4=NC(=CS4)C(=O)O)Cl

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC[C@@H]2[C@H]3CC[C@@H](O[C@H]3C[C@H]2O)C4=NC(=CS4)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C20H22ClNO5S/c1-10-6-11(2-4-14(10)21)26-8-13-12-3-5-17(27-18(12)7-16(13)23)19-22-15(9-28-19)20(24)25/h2,4,6,9,12-13,16-18,23H,3,5,7-8H2,1H3,(H,24,25)/t12-,13-,16-,17-,18+/m1/s1

>  <InChI Key>
GZTLLBIEEIZFFD-BSPHMWTBSA-N

