
 CHEMBL38918

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.6524   -0.7886    2.0282 C   0  0  0  0  0
    2.2923    0.2415    0.9894 C   0  0  0  0  0
    1.3571    0.0665    0.2105 O   0  0  0  0  0
    3.0842    1.4969    0.9067 C   0  0  0  0  0
    2.4732    2.6357    0.3649 C   0  0  0  0  0
    3.1633    3.8590    0.2896 C   0  0  0  0  0
    4.4825    3.9185    0.7390 C   0  0  0  0  0
    5.0990    2.7783    1.2605 C   0  0  0  0  0
    4.4076    1.5677    1.3452 C   0  0  0  0  0
    5.2526    5.0431    0.7385 O   0  0  0  0  0
    4.7349    6.2316    0.1101 C   0  0  0  0  0
    3.1960    6.3535    0.2173 C   0  0  0  0  0
    2.4793    5.0733   -0.2796 C   0  0  0  0  0
    2.3743    4.9454   -1.7314 N   0  0  0  0  0
    1.4860    5.7000   -2.4622 C   0  0  0  0  0
    0.7727    6.5537   -1.9440 O   0  0  0  0  0
    1.4008    5.4320   -3.9282 C   0  0  0  0  0
    0.2548    5.8734   -4.6092 C   0  0  0  0  0
    0.1247    5.6453   -5.9794 C   0  0  0  0  0
    1.1352    4.9833   -6.6730 C   0  0  0  0  0
    2.2834    4.5551   -6.0113 C   0  0  0  0  0
    2.4220    4.7841   -4.6400 C   0  0  0  0  0
    1.0279    4.7513   -7.9886 F   0  0  0  0  0
   -1.2889    6.1870   -6.7984 Cl  0  0  0  0  0
    2.7346    7.5567   -0.4061 O   0  0  0  0  0
    5.2557    6.2746   -1.3357 C   0  0  0  0  0
    5.3823    7.4032    0.8737 C   0  0  0  0  0
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    3.2865   -1.5584    1.5792 H   0  0  0  0  0
    1.7317   -1.2455    2.4054 H   0  0  0  0  0
    1.4424    2.5743    0.0141 H   0  0  0  0  0
    6.1300    2.8368    1.6057 H   0  0  0  0  0
    4.9231    0.6995    1.7438 H   0  0  0  0  0
    2.9464    6.4490    1.2840 H   0  0  0  0  0
    1.4490    5.1149    0.1015 H   0  0  0  0  0
    2.8350    4.1528   -2.1556 H   0  0  0  0  0
   -0.5342    6.3925   -4.0693 H   0  0  0  0  0
    3.0658    4.0524   -6.5732 H   0  0  0  0  0
    3.3432    4.4703   -4.1574 H   0  0  0  0  0
    1.8371    7.3895   -0.7685 H   0  0  0  0  0
    4.9484    5.3938   -1.9064 H   0  0  0  0  0
    6.3521    6.2625   -1.3497 H   0  0  0  0  0
    4.9194    7.1714   -1.8649 H   0  0  0  0  0
    5.0889    7.3850    1.9294 H   0  0  0  0  0
    5.1041    8.3749    0.4526 H   0  0  0  0  0
    6.4755    7.3226    0.8607 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
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  4  9  1  0  0  0
  5  6  1  0  0  0
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  6 13  1  0  0  0
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  9 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL38918

>  <PubChem CID>
9843458

>  <Formula>
C20H19ClFNO4

>  <Molecular Weight>
391.823000

>  <IUPAC Name>
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chloro-4-fluorobenzamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CC(=C(C=C3)F)Cl)O)(C)C

>  <Isomeric SMILES>
CC(=O)C1=CC2=C(C=C1)OC([C@@H]([C@H]2NC(=O)C3=CC(=C(C=C3)F)Cl)O)(C)C

>  <InChI Std. ID>
InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18+/m0/s1

>  <InChI Key>
XLIIRNOPGJTBJD-ZWKOTPCHSA-N

