
 CHEMBL317732

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.8825   -0.7478    1.8902 C   0  0  0  0  0
    2.5295    0.3278    0.8971 C   0  0  0  0  0
    1.6124    0.1805    0.0904 O   0  0  0  0  0
    3.3085    1.5955    0.9019 C   0  0  0  0  0
    2.7122    2.7432    0.3663 C   0  0  0  0  0
    3.3841    3.9786    0.3807 C   0  0  0  0  0
    4.6686    4.0485    0.9151 C   0  0  0  0  0
    5.2746    2.8987    1.4270 C   0  0  0  0  0
    4.6015    1.6732    1.4220 C   0  0  0  0  0
    5.4076    5.1899    1.0090 O   0  0  0  0  0
    4.9050    6.3944    0.3953 C   0  0  0  0  0
    3.3592    6.4753    0.3741 C   0  0  0  0  0
    2.7160    5.1923   -0.1981 C   0  0  0  0  0
    2.7159    5.0981   -1.6532 N   0  0  0  0  0
    1.8187    5.7696   -2.4406 C   0  0  0  0  0
    1.0171    6.5585   -1.9429 O   0  0  0  0  0
    1.8208    5.5231   -3.9190 C   0  0  0  0  0
    2.7669    4.7695   -4.6430 C   0  0  0  0  0
    2.6404    4.6261   -6.0322 C   0  0  0  0  0
    1.5820    5.2214   -6.7010 C   0  0  0  0  0
    0.6349    5.9635   -6.0150 C   0  0  0  0  0
    0.7554    6.1137   -4.6321 C   0  0  0  0  0
    1.4745    5.0773   -8.0274 F   0  0  0  0  0
    4.1342    3.9778   -3.9431 Cl  0  0  0  0  0
    2.9091    7.6714   -0.2735 O   0  0  0  0  0
    5.5452    6.5253   -0.9948 C   0  0  0  0  0
    5.4492    7.5438    1.2660 C   0  0  0  0  0
    3.2243   -0.3148    2.8342 H   0  0  0  0  0
    3.6497   -1.4024    1.4707 H   0  0  0  0  0
    1.9850   -1.3337    2.1119 H   0  0  0  0  0
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    6.2819    2.9597    1.8347 H   0  0  0  0  0
    5.1083    0.7986    1.8192 H   0  0  0  0  0
    3.0196    6.5476    1.4174 H   0  0  0  0  0
    1.6619    5.2013    0.1122 H   0  0  0  0  0
    3.3912    4.4757   -2.0820 H   0  0  0  0  0
    3.3643    4.0514   -6.6050 H   0  0  0  0  0
   -0.1891    6.4212   -6.5537 H   0  0  0  0  0
    0.0008    6.6986   -4.1060 H   0  0  0  0  0
    2.0431    7.4779   -0.6944 H   0  0  0  0  0
    5.3314    5.6571   -1.6221 H   0  0  0  0  0
    6.6385    6.5640   -0.9142 H   0  0  0  0  0
    5.2131    7.4282   -1.5170 H   0  0  0  0  0
    5.0733    7.4620    2.2929 H   0  0  0  0  0
    5.1723    8.5272    0.8723 H   0  0  0  0  0
    6.5422    7.4967    1.3394 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
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  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL317732

>  <PubChem CID>
44330281

>  <Formula>
C20H19ClFNO4

>  <Molecular Weight>
391.823000

>  <IUPAC Name>
N-[(3R,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-ZWKOTPCHSA-N

