
 CHEMBL98863

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.3775   -0.6488    2.3521 C   0  0  0  0  0
    3.1657    0.3767    1.2697 C   0  0  0  0  0
    2.4745    0.1381    0.2825 O   0  0  0  0  0
    3.8076    1.7127    1.4159 C   0  0  0  0  0
    3.2835    2.7899    0.6889 C   0  0  0  0  0
    3.8491    4.0742    0.7913 C   0  0  0  0  0
    4.9626    4.2583    1.6126 C   0  0  0  0  0
    5.4850    3.1864    2.3395 C   0  0  0  0  0
    4.9138    1.9152    2.2442 C   0  0  0  0  0
    5.6071    5.4491    1.7868 O   0  0  0  0  0
    5.2794    6.5240    0.8834 C   0  0  0  0  0
    3.7671    6.5662    0.5590 C   0  0  0  0  0
    3.2716    5.2127   -0.0082 C   0  0  0  0  0
    3.5715    5.0102   -1.4208 N   0  0  0  0  0
    2.8991    5.6395   -2.4351 C   0  0  0  0  0
    1.9992    6.4412   -2.1953 O   0  0  0  0  0
    3.3257    5.3698   -3.8463 C   0  0  0  0  0
    4.1710    4.3289   -4.2769 C   0  0  0  0  0
    4.5033    4.2041   -5.6323 C   0  0  0  0  0
    3.9954    5.1052   -6.5589 C   0  0  0  0  0
    3.1564    6.1342   -6.1629 C   0  0  0  0  0
    2.8227    6.2655   -4.8134 C   0  0  0  0  0
    4.3202    4.9748   -7.8500 F   0  0  0  0  0
    4.8511    3.1258   -3.2349 Cl  0  0  0  0  0
    3.4494    7.6873   -0.2732 O   0  0  0  0  0
    6.1807    6.4134   -0.3585 C   0  0  0  0  0
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    2.6588   -1.4635    2.2188 H   0  0  0  0  0
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    6.3529    3.3426    2.9770 H   0  0  0  0  0
    5.3600    1.1020    2.8090 H   0  0  0  0  0
    3.2293    6.7228    1.5053 H   0  0  0  0  0
    2.1769    5.2029    0.0837 H   0  0  0  0  0
    4.3115    4.3550   -1.6494 H   0  0  0  0  0
    5.1539    3.4067   -5.9803 H   0  0  0  0  0
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    2.1653    7.0828   -4.5160 H   0  0  0  0  0
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    6.1113    5.4301   -0.8316 H   0  0  0  0  0
    7.2356    6.5227   -0.0801 H   0  0  0  0  0
    5.9450    7.1798   -1.1035 H   0  0  0  0  0
    5.0854    7.9308    2.5427 H   0  0  0  0  0
    5.5277    8.7062    1.0045 H   0  0  0  0  0
    6.7232    7.7819    1.9370 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL98863

>  <PubChem CID>
44329848

>  <Formula>
C20H19ClFNO4

>  <Molecular Weight>
391.823000

>  <IUPAC Name>
N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-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=C(C=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=C(C=C(C=C3)F)Cl)O)(C)C

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

>  <InChI Key>
GYBCVZXYBAZGDD-ROUUACIJSA-N

