
 CHEMBL1213844

 41 44  0  0  0  0  0  0  0  0999 V2000
   -1.5507   -0.8667   -1.0437 C   0  0  0  0  0
   -0.8356    0.2990   -1.3161 C   0  0  0  0  0
    0.5312    0.3568   -1.0422 C   0  0  0  0  0
    1.1863   -0.7533   -0.5056 C   0  0  0  0  0
    0.4623   -1.9073   -0.1960 C   0  0  0  0  0
   -0.9038   -1.9674   -0.4807 C   0  0  0  0  0
    2.5243   -0.5936   -0.2307 O   0  0  0  0  0
    3.3933   -1.6330   -0.4660 C   0  0  0  0  0
    4.4903   -1.7141    0.3892 C   0  0  0  0  0
    5.4533   -2.7133    0.2119 C   0  0  0  0  0
    5.3361   -3.6570   -0.8220 C   0  0  0  0  0
    4.2462   -3.5326   -1.7008 C   0  0  0  0  0
    3.2887   -2.5234   -1.5335 C   0  0  0  0  0
    6.3359   -4.7358   -1.0183 C   0  0  0  0  0
    7.0528   -5.2397   -0.0037 C   0  0  0  0  0
    8.0256   -6.3074   -0.2690 C   0  0  0  0  0
    8.7156   -6.7671    0.6313 O   0  0  0  0  0
    8.1173   -6.7896   -1.6542 C   0  0  0  0  0
    7.3011   -6.2114   -2.6285 C   0  0  0  0  0
    6.4379   -5.1869   -2.3260 O   0  0  0  0  0
    7.3672   -6.6841   -3.9488 C   0  0  0  0  0
    8.2639   -7.7226   -4.2649 C   0  0  0  0  0
    9.0805   -8.2862   -3.2824 C   0  0  0  0  0
    9.0064   -7.8215   -1.9733 C   0  0  0  0  0
    6.4878   -6.1089   -5.0045 C   0  0  0  0  0
    5.6178   -5.2687   -4.8695 O   0  0  0  0  0
    6.7352   -6.6362   -6.2197 O   0  0  0  0  0
   -2.6149   -0.9135   -1.2602 H   0  0  0  0  0
   -1.3414    1.1634   -1.7379 H   0  0  0  0  0
    1.0879    1.2676   -1.2467 H   0  0  0  0  0
    0.9481   -2.7612    0.2674 H   0  0  0  0  0
   -1.4653   -2.8707   -0.2564 H   0  0  0  0  0
    4.6021   -0.9934    1.1954 H   0  0  0  0  0
    6.3019   -2.7254    0.8915 H   0  0  0  0  0
    4.1290   -4.2200   -2.5381 H   0  0  0  0  0
    2.4746   -2.4457   -2.2490 H   0  0  0  0  0
    6.9677   -4.9213    1.0264 H   0  0  0  0  0
    8.3332   -8.1068   -5.2812 H   0  0  0  0  0
    9.7687   -9.0890   -3.5383 H   0  0  0  0  0
    9.6368   -8.2623   -1.2030 H   0  0  0  0  0
    6.0934   -6.1799   -6.8043 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1213844

>  <PubChem CID>
49863641

>  <Formula>
C22H14O5

>  <Molecular Weight>
358.349000

>  <IUPAC Name>
4-oxo-2-(4-phenoxyphenyl)chromene-8-carboxylic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C(=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C(=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H14O5/c23-19-13-20(27-21-17(19)7-4-8-18(21)22(24)25)14-9-11-16(12-10-14)26-15-5-2-1-3-6-15/h1-13H,(H,24,25)

>  <InChI Key>
BIMVSKOKCKSLBJ-UHFFFAOYSA-N

