
 CHEMBL2177254

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.9261    2.1251    3.1670 C   0  0  0  0  0
    2.4346    2.1980    2.9985 C   0  0  0  0  0
    2.8263    2.5035    1.5527 C   0  0  0  0  0
    4.3460    2.5544    1.3978 C   0  0  0  0  0
    4.7575    2.8844   -0.0385 C   0  0  0  0  0
    6.2598    2.8819   -0.1808 C   0  0  0  0  0
    6.9999    4.0371    0.0981 C   0  0  0  0  0
    8.3913    3.9989    0.0160 C   0  0  0  0  0
    9.0749    2.8404   -0.3286 C   0  0  0  0  0
   10.5280    2.8875   -0.3827 C   0  0  0  0  0
   11.1989    4.0244   -0.1490 C   0  0  0  0  0
   10.4759    5.2569    0.2582 C   0  0  0  0  0
   11.0646    6.2894    0.5614 O   0  0  0  0  0
    9.0862    5.1871    0.3086 O   0  0  0  0  0
   12.7028    4.1042   -0.2258 C   0  0  0  0  0
   13.2087    4.5048   -1.6006 C   0  0  0  0  0
   13.2512    5.8766   -1.9170 C   0  0  0  0  0
   13.6579    6.3164   -3.1759 C   0  0  0  0  0
   14.0278    5.3926   -4.1444 C   0  0  0  0  0
   13.9993    4.0304   -3.8501 C   0  0  0  0  0
   13.6032    3.5685   -2.5820 C   0  0  0  0  0
   13.5890    2.0831   -2.3443 C   0  0  0  0  0
    8.3322    1.6918   -0.6146 C   0  0  0  0  0
    6.9365    1.7059   -0.5405 C   0  0  0  0  0
    8.9835    0.5405   -0.9680 O   0  0  0  0  0
    0.6721    1.9145    4.2106 H   0  0  0  0  0
    0.5006    1.3299    2.5467 H   0  0  0  0  0
    0.4535    3.0716    2.8862 H   0  0  0  0  0
    2.8774    1.2451    3.3113 H   0  0  0  0  0
    2.8334    2.9737    3.6627 H   0  0  0  0  0
    2.3911    3.4627    1.2475 H   0  0  0  0  0
    2.4146    1.7342    0.8881 H   0  0  0  0  0
    4.7741    1.5885    1.6952 H   0  0  0  0  0
    4.7594    3.3055    2.0831 H   0  0  0  0  0
    4.3626    3.8646   -0.3335 H   0  0  0  0  0
    4.3218    2.1583   -0.7364 H   0  0  0  0  0
    6.5032    4.9601    0.3868 H   0  0  0  0  0
   11.0435    1.9698   -0.6431 H   0  0  0  0  0
   13.1411    3.1453    0.0747 H   0  0  0  0  0
   13.0940    4.8071    0.5223 H   0  0  0  0  0
   12.9576    6.6195   -1.1762 H   0  0  0  0  0
   13.6774    7.3798   -3.3982 H   0  0  0  0  0
   14.3373    5.7300   -5.1296 H   0  0  0  0  0
   14.2902    3.3236   -4.6246 H   0  0  0  0  0
   14.0895    1.8293   -1.4054 H   0  0  0  0  0
   14.1246    1.5478   -3.1363 H   0  0  0  0  0
   12.5620    1.7100   -2.3327 H   0  0  0  0  0
    6.3649    0.8058   -0.7502 H   0  0  0  0  0
    8.3247   -0.1419   -1.1777 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 24  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2177254

>  <PubChem CID>
70677808

>  <Formula>
C22H24O3

>  <Molecular Weight>
336.431000

>  <IUPAC Name>
5-hydroxy-3-[(2-methylphenyl)methyl]-7-pentylchromen-2-one

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3C)C(=C1)O

>  <Isomeric SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3C)C(=C1)O

>  <InChI Std. ID>
InChI=1S/C22H24O3/c1-3-4-5-9-16-11-20(23)19-14-18(22(24)25-21(19)12-16)13-17-10-7-6-8-15(17)2/h6-8,10-12,14,23H,3-5,9,13H2,1-2H3

>  <InChI Key>
JSJIONMPHFVJMY-UHFFFAOYSA-N

