
 Tonabersat

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.5627   -0.9979    2.0999 C   0  0  0  0  0
    3.1142   -0.0272    1.0901 C   0  0  0  0  0
    3.1252   -0.2793   -0.1125 O   0  0  0  0  0
    3.6536    1.2733    1.5714 C   0  0  0  0  0
    3.6843    2.3525    0.6795 C   0  0  0  0  0
    4.1801    3.6064    1.0801 C   0  0  0  0  0
    4.6704    3.7573    2.3771 C   0  0  0  0  0
    4.6420    2.6809    3.2675 C   0  0  0  0  0
    4.1354    1.4402    2.8711 C   0  0  0  0  0
    5.1815    4.9182    2.8800 O   0  0  0  0  0
    5.4480    5.9940    1.9576 C   0  0  0  0  0
    4.3778    6.0939    0.8438 C   0  0  0  0  0
    4.1932    4.7488    0.1015 C   0  0  0  0  0
    5.1894    4.4866   -0.9314 N   0  0  0  0  0
    5.1585    5.1038   -2.1580 C   0  0  0  0  0
    4.3036    5.9322   -2.4568 O   0  0  0  0  0
    6.2623    4.7639   -3.0991 C   0  0  0  0  0
    6.5969    5.6951   -4.0921 C   0  0  0  0  0
    7.6443    5.4248   -4.9722 C   0  0  0  0  0
    8.3521    4.2282   -4.8678 C   0  0  0  0  0
    8.0160    3.2884   -3.8974 C   0  0  0  0  0
    6.9643    3.5499   -3.0163 C   0  0  0  0  0
    9.3708    3.9560   -5.6970 F   0  0  0  0  0
    8.0571    6.5803   -6.1792 Cl  0  0  0  0  0
    4.6495    7.1912   -0.0352 O   0  0  0  0  0
    6.8839    5.8386    1.4282 C   0  0  0  0  0
    5.4069    7.2781    2.8079 C   0  0  0  0  0
    1.9003   -0.4818    2.8005 H   0  0  0  0  0
    3.3776   -1.4938    2.6322 H   0  0  0  0  0
    1.9684   -1.7556    1.5798 H   0  0  0  0  0
    3.3103    2.2198   -0.3363 H   0  0  0  0  0
    5.0260    2.8097    4.2775 H   0  0  0  0  0
    4.1446    0.6213    3.5846 H   0  0  0  0  0
    3.4162    6.3153    1.3287 H   0  0  0  0  0
    3.2209    4.7956   -0.4082 H   0  0  0  0  0
    5.9978    3.9452   -0.6619 H   0  0  0  0  0
    6.0461    6.6301   -4.1707 H   0  0  0  0  0
    8.5707    2.3560   -3.8395 H   0  0  0  0  0
    6.6964    2.7865   -2.2903 H   0  0  0  0  0
    4.2368    6.9909   -0.9035 H   0  0  0  0  0
    7.0542    4.8538    0.9853 H   0  0  0  0  0
    7.6074    5.9131    2.2490 H   0  0  0  0  0
    7.1325    6.6059    0.6882 H   0  0  0  0  0
    4.4146    7.4172    3.2523 H   0  0  0  0  0
    5.6534    8.1687    2.2210 H   0  0  0  0  0
    6.1094    7.2138    3.6474 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
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6 13  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 26  1  0  0  0
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 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
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 27 46  1  0  0  0
M  END

>  <Chemical Name>
Tonabersat

>  <PubChem CID>
6918324

>  <Formula>
C20H19ClFNO4

>  <Molecular Weight>
391.823000

>  <IUPAC Name>
N-[(3S,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-ROUUACIJSA-N

