
 CHEMBL2387537

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.6473    0.0553   -0.1670 C   0  0  0  0  0
    2.1535    0.0215   -0.1017 C   0  0  0  0  0
    2.8543   -1.1996   -0.1904 C   0  0  0  0  0
    4.2617   -1.2648   -0.2086 C   0  0  0  0  0
    4.9915   -0.0665   -0.1068 C   0  0  0  0  0
    6.4519   -0.0106   -0.1423 C   0  0  0  0  0
    7.1218    1.1469   -0.0299 C   0  0  0  0  0
    6.3950    2.4292    0.1018 C   0  0  0  0  0
    6.9755    3.5078    0.1542 O   0  0  0  0  0
    5.0110    2.3535    0.1459 O   0  0  0  0  0
    4.2962    1.1367    0.0393 C   0  0  0  0  0
    2.8917    1.2106    0.0727 C   0  0  0  0  0
    2.2126    2.5474    0.2264 C   0  0  0  0  0
    8.6238    1.2236   -0.0930 C   0  0  0  0  0
    9.2800    1.1782    1.2698 C   0  0  0  0  0
    9.5247    2.3633    1.9818 C   0  0  0  0  0
   10.1174    2.3197    3.2446 C   0  0  0  0  0
   10.4623    1.0931    3.7977 C   0  0  0  0  0
   10.2236   -0.0924    3.1133 C   0  0  0  0  0
    9.6301   -0.0518    1.8507 C   0  0  0  0  0
   11.0319    1.0514    5.0093 F   0  0  0  0  0
    4.9635   -2.5939   -0.3348 C   0  0  0  0  0
    2.1754   -2.3893   -0.2655 O   0  0  0  0  0
    0.2572   -0.7413   -0.8092 H   0  0  0  0  0
    0.2815    0.9865   -0.6103 H   0  0  0  0  0
    0.2260   -0.0542    0.8366 H   0  0  0  0  0
    6.9999   -0.9389   -0.2590 H   0  0  0  0  0
    1.3116    2.4625    0.8424 H   0  0  0  0  0
    1.9441    2.9455   -0.7568 H   0  0  0  0  0
    2.8511    3.2765    0.7354 H   0  0  0  0  0
    8.9488    2.1231   -0.6318 H   0  0  0  0  0
    9.0161    0.3941   -0.6980 H   0  0  0  0  0
    9.2517    3.3283    1.5565 H   0  0  0  0  0
   10.3086    3.2334    3.7980 H   0  0  0  0  0
   10.5000   -1.0385    3.5673 H   0  0  0  0  0
    9.4450   -0.9845    1.3229 H   0  0  0  0  0
    4.2746   -3.4420   -0.3843 H   0  0  0  0  0
    5.6107   -2.7618    0.5327 H   0  0  0  0  0
    5.5643   -2.6169   -1.2501 H   0  0  0  0  0
    1.2984   -2.2810    0.1345 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
 22 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2387537

>  <PubChem CID>
71682795

>  <Formula>
C19H17FO3

>  <Molecular Weight>
312.340000

>  <IUPAC Name>
3-[(4-fluorophenyl)methyl]-6-hydroxy-5,7,8-trimethylchromen-2-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=C2C=C(C(=O)OC2=C1C)CC3=CC=C(C=C3)F)C)O

>  <Isomeric SMILES>
CC1=C(C(=C2C=C(C(=O)OC2=C1C)CC3=CC=C(C=C3)F)C)O

>  <InChI Std. ID>
InChI=1S/C19H17FO3/c1-10-11(2)18-16(12(3)17(10)21)9-14(19(22)23-18)8-13-4-6-15(20)7-5-13/h4-7,9,21H,8H2,1-3H3

>  <InChI Key>
LBDROKKDHALWFK-UHFFFAOYSA-N

