
 CHEMBL3793009

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.6426   -0.4124    2.2334 C   0  0  0  0  0
    2.9998   -1.0016    2.5000 C   0  0  0  0  0
    3.7984   -0.5702    3.5694 C   0  0  0  0  0
    5.0490   -1.1474    3.7957 C   0  0  0  0  0
    5.5126   -2.1623    2.9571 C   0  0  0  0  0
    4.7391   -2.5985    1.8813 C   0  0  0  0  0
    3.4875   -2.0186    1.6577 C   0  0  0  0  0
    5.2914   -3.6084    1.1407 O   0  0  0  0  0
    4.7371   -3.8141   -0.1640 C   0  0  0  0  0
    5.5967   -4.8412   -0.9025 C   0  0  0  0  0
    5.4403   -6.3108   -0.4516 C   0  0  0  0  0
    4.8172   -6.6779    0.8864 C   0  0  0  0  0
    4.7499   -8.2109    0.9893 C   0  0  0  0  0
    4.1729   -8.8990   -0.2641 C   0  0  0  0  0
    4.7247   -8.3693   -1.4912 O   0  0  0  0  0
    4.6191   -6.9565   -1.5597 C   0  0  0  0  0
    5.2541   -6.3657   -2.8058 C   0  0  0  0  0
    5.3392   -4.8853   -2.4338 C   0  0  0  0  0
    4.1034   -4.2553   -2.7600 O   0  0  0  0  0
    2.6722   -8.8695   -0.3331 C   0  0  0  0  0
    1.8045   -8.2591    0.4529 N   0  0  0  0  0
    0.5687   -8.5962   -0.0769 C   0  0  0  0  0
    0.7587   -9.3969   -1.1791 C   0  0  0  0  0
    2.0943   -9.5863   -1.3506 O   0  0  0  0  0
   -0.7162   -8.1791    0.4481 C   0  0  0  0  0
   -1.8049   -8.4953   -0.0136 O   0  0  0  0  0
   -0.6507   -7.3824    1.5396 O   0  0  0  0  0
    3.2739    0.6751    4.6451 Cl  0  0  0  0  0
    0.9902   -0.5466    3.1022 H   0  0  0  0  0
    1.1539   -0.8992    1.3825 H   0  0  0  0  0
    1.7287    0.6530    1.9981 H   0  0  0  0  0
    5.6670   -0.8147    4.6253 H   0  0  0  0  0
    6.4857   -2.6112    3.1403 H   0  0  0  0  0
    2.8612   -2.3546    0.8366 H   0  0  0  0  0
    4.7607   -2.8623   -0.7095 H   0  0  0  0  0
    3.7041   -4.1722   -0.0880 H   0  0  0  0  0
    6.6520   -4.5812   -0.7382 H   0  0  0  0  0
    6.4466   -6.7598   -0.4620 H   0  0  0  0  0
    5.4134   -6.2804    1.7146 H   0  0  0  0  0
    3.8074   -6.2632    0.9788 H   0  0  0  0  0
    5.7800   -8.5699    1.1176 H   0  0  0  0  0
    4.2014   -8.5047    1.8919 H   0  0  0  0  0
    4.4649   -9.9559   -0.2306 H   0  0  0  0  0
    3.5635   -6.6553   -1.5158 H   0  0  0  0  0
    4.6460   -6.5613   -3.6945 H   0  0  0  0  0
    6.2491   -6.7949   -2.9735 H   0  0  0  0  0
    6.1331   -4.3720   -2.9855 H   0  0  0  0  0
    3.9918   -4.3109   -3.7262 H   0  0  0  0  0
    0.1044   -9.8822   -1.8887 H   0  0  0  0  0
   -1.5867   -7.2072    1.7589 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
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
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 13 42  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3793009

>  <PubChem CID>
127029402

>  <Formula>
C20H22ClNO6

>  <Molecular Weight>
407.847000

>  <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-oxazole-4-carboxylic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OCC2C3CCC(OC3CC2O)C4=NC(=CO4)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(=CO4)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C20H22ClNO6/c1-10-6-11(2-4-14(10)21)26-8-13-12-3-5-17(28-18(12)7-16(13)23)19-22-15(9-27-19)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>
AGDRDTDMBKFWKW-BSPHMWTBSA-N

