
 CHEMBL2177260

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.9021    2.1564    2.9848 C   0  0  0  0  0
    2.4166    2.2344    2.8821 C   0  0  0  0  0
    2.8694    2.4995    1.4465 C   0  0  0  0  0
    4.3944    2.5560    1.3525 C   0  0  0  0  0
    4.8570    2.8525   -0.0752 C   0  0  0  0  0
    6.3625    2.8638   -0.1711 C   0  0  0  0  0
    7.0817    4.0264    0.1279 C   0  0  0  0  0
    8.4754    4.0089    0.0654 C   0  0  0  0  0
    9.1814    2.8639   -0.2831 C   0  0  0  0  0
   10.6341    2.9384   -0.3370 C   0  0  0  0  0
   11.2817    4.0862   -0.0868 C   0  0  0  0  0
   10.5338    5.2995    0.3317 C   0  0  0  0  0
   11.1047    6.3413    0.6381 O   0  0  0  0  0
    9.1473    5.2065    0.3740 O   0  0  0  0  0
   12.7834    4.2038   -0.1687 C   0  0  0  0  0
   13.2640    4.6388   -1.5392 C   0  0  0  0  0
   13.2971    6.0137   -1.8382 C   0  0  0  0  0
   13.6855    6.4688   -3.0998 C   0  0  0  0  0
   14.0489    5.5585   -4.0866 C   0  0  0  0  0
   14.0283    4.1928   -3.8095 C   0  0  0  0  0
   13.6400    3.7329   -2.5453 C   0  0  0  0  0
   13.6562    2.0235   -2.2940 Cl  0  0  0  0  0
    8.4588    1.7052   -0.5784 C   0  0  0  0  0
    7.0618    1.6986   -0.5225 C   0  0  0  0  0
    9.1314    0.5656   -0.9276 O   0  0  0  0  0
    0.6020    1.9770    4.0221 H   0  0  0  0  0
    0.5094    1.3391    2.3714 H   0  0  0  0  0
    0.4373    3.0901    2.6531 H   0  0  0  0  0
    2.8502    1.2943    3.2427 H   0  0  0  0  0
    2.7808    3.0326    3.5396 H   0  0  0  0  0
    2.4426    3.4464    1.0950 H   0  0  0  0  0
    2.4903    1.7088    0.7880 H   0  0  0  0  0
    4.8166    1.6006    1.6900 H   0  0  0  0  0
    4.7761    3.3270    2.0339 H   0  0  0  0  0
    4.4637    3.8211   -0.4096 H   0  0  0  0  0
    4.4509    2.1053   -0.7690 H   0  0  0  0  0
    6.5685    4.9405    0.4132 H   0  0  0  0  0
   11.1679    2.0362   -0.6186 H   0  0  0  0  0
   13.2525    3.2549    0.1179 H   0  0  0  0  0
   13.1585    4.9078    0.5861 H   0  0  0  0  0
   13.0107    6.7467   -1.0844 H   0  0  0  0  0
   13.6986    7.5354   -3.3100 H   0  0  0  0  0
   14.3476    5.9103   -5.0711 H   0  0  0  0  0
   14.3150    3.4869   -4.5857 H   0  0  0  0  0
    6.5068    0.7912   -0.7464 H   0  0  0  0  0
    8.4884   -0.1316   -1.1356 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
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2177260

>  <PubChem CID>
70677956

>  <Formula>
C21H21ClO3

>  <Molecular Weight>
356.846000

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

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3Cl)C(=C1)O

>  <Isomeric SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3Cl)C(=C1)O

>  <InChI Std. ID>
InChI=1S/C21H21ClO3/c1-2-3-4-7-14-10-19(23)17-13-16(21(24)25-20(17)11-14)12-15-8-5-6-9-18(15)22/h5-6,8-11,13,23H,2-4,7,12H2,1H3

>  <InChI Key>
HEULDPGYVKUNLJ-UHFFFAOYSA-N

