
 SB-204268

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    2.7726    0.2975    1.1812 C   0  0  0  0  0
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    3.2906    1.6377    1.5657 C   0  0  0  0  0
    3.2347    2.6697    0.6209 C   0  0  0  0  0
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    4.2299    4.2019    2.2001 C   0  0  0  0  0
    4.2977    3.1692    3.1392 C   0  0  0  0  0
    3.8294    1.8896    2.8287 C   0  0  0  0  0
    4.6973    5.4097    2.6263 O   0  0  0  0  0
    4.8164    6.4761    1.6632 C   0  0  0  0  0
    3.7057    6.4409    0.5858 C   0  0  0  0  0
    3.5996    5.0546   -0.0911 C   0  0  0  0  0
    4.5786    4.8104   -1.1435 N   0  0  0  0  0
    4.4479    5.3459   -2.4027 C   0  0  0  0  0
    3.5321    6.1089   -2.6949 O   0  0  0  0  0
    5.5049    4.9965   -3.3934 C   0  0  0  0  0
    5.7027    5.8564   -4.4839 C   0  0  0  0  0
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    7.4731    4.4354   -5.2861 C   0  0  0  0  0
    7.2771    3.5620   -4.2222 C   0  0  0  0  0
    6.2863    3.8361   -3.2757 C   0  0  0  0  0
    8.4248    4.1689   -6.1894 F   0  0  0  0  0
    3.8562    7.5166   -0.3477 O   0  0  0  0  0
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    4.7992    8.6683    1.8619 H   0  0  0  0  0
    5.4158    7.8101    3.2897 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SB-204268

>  <PubChem CID>
9863552

>  <Formula>
C20H20FNO4

>  <Molecular Weight>
357.381000

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

>  <XlogP>
2.3

>  <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)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)O)(C)C

>  <InChI Std. ID>
InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m1/s1

>  <InChI Key>
RCLXAPJEFHPYEG-MSOLQXFVSA-N

