
 CHEMBL3793515

 50 53  0  0  0  0  0  0  0  0999 V2000
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    1.0713   -4.6162   -1.0871 C   0  0  0  0  0
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    3.7591   -4.6281   -0.2494 C   0  0  0  0  0
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    1.9656   -5.6094   -1.5250 C   0  0  0  0  0
    4.0492   -6.6478   -1.6209 O   0  0  0  0  0
    5.3851   -6.7829   -1.1382 C   0  0  0  0  0
    6.0813   -7.9750   -1.8075 C   0  0  0  0  0
    5.4870   -9.3592   -1.5345 C   0  0  0  0  0
    4.9316   -9.7081   -0.1653 C   0  0  0  0  0
    4.3858  -11.1423   -0.2287 C   0  0  0  0  0
    3.4727  -11.4127   -1.4450 C   0  0  0  0  0
    4.0014  -10.8657   -2.6741 O   0  0  0  0  0
    4.3748   -9.4992   -2.5603 C   0  0  0  0  0
    4.9898   -8.9347   -3.8342 C   0  0  0  0  0
    6.0678   -7.9443   -3.3569 C   0  0  0  0  0
    5.8701   -6.6488   -3.8945 O   0  0  0  0  0
    2.0334  -10.9656   -1.2475 C   0  0  0  0  0
    1.5118  -10.5360   -0.1102 N   0  0  0  0  0
    0.1425  -10.2829   -0.2777 C   0  0  0  0  0
   -0.3415  -10.5179   -1.5475 C   0  0  0  0  0
    0.9109  -11.0925   -2.5577 S   0  0  0  0  0
   -0.6664   -9.8276    0.8516 C   0  0  0  0  0
   -1.8585   -9.5626    0.7932 O   0  0  0  0  0
    0.0626   -9.7438    1.9955 O   0  0  0  0  0
    0.5538   -2.3161    0.3092 Cl  0  0  0  0  0
   -1.0532   -4.3127   -0.8287 H   0  0  0  0  0
   -0.6398   -5.6490   -1.8854 H   0  0  0  0  0
   -0.4338   -3.9836   -2.4703 H   0  0  0  0  0
    3.2600   -2.8431    0.8412 H   0  0  0  0  0
    4.7868   -4.5909    0.0961 H   0  0  0  0  0
    1.6183   -6.3869   -2.2036 H   0  0  0  0  0
    5.3810   -6.9247   -0.0509 H   0  0  0  0  0
    5.9561   -5.8754   -1.3723 H   0  0  0  0  0
    7.1220   -7.9639   -1.4576 H   0  0  0  0  0
    6.2693  -10.1016   -1.7620 H   0  0  0  0  0
    5.7149   -9.6379    0.5973 H   0  0  0  0  0
    4.1274   -9.0228    0.1249 H   0  0  0  0  0
    5.2535  -11.8110   -0.3149 H   0  0  0  0  0
    3.8899  -11.4014    0.7136 H   0  0  0  0  0
    3.4380  -12.5004   -1.5895 H   0  0  0  0  0
    3.4893   -8.9084   -2.3011 H   0  0  0  0  0
    4.2286   -8.4605   -4.4631 H   0  0  0  0  0
    5.4448   -9.7346   -4.4304 H   0  0  0  0  0
    7.0403   -8.2932   -3.7253 H   0  0  0  0  0
    4.9653   -6.3635   -3.6659 H   0  0  0  0  0
   -1.3541  -10.3973   -1.9084 H   0  0  0  0  0
    0.9853  -10.0093    1.7779 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
 10 37  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
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 20 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3793515

>  <PubChem CID>
127029692

>  <Formula>
C20H22ClNO5S

>  <Molecular Weight>
423.908000

>  <IUPAC Name>
2-[(2R,4aR,5S,6S,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-GPYXMWEOSA-N

