
 CHEMBL2177250

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.9523    2.4051    3.1386 C   0  0  0  0  0
    2.4682    2.4047    3.0281 C   0  0  0  0  0
    2.9268    2.6314    1.5876 C   0  0  0  0  0
    4.4526    2.6213    1.4868 C   0  0  0  0  0
    4.9208    2.8678    0.0510 C   0  0  0  0  0
    6.4261    2.8387   -0.0466 C   0  0  0  0  0
    7.1718    4.0035    0.1689 C   0  0  0  0  0
    8.5640    3.9510    0.1094 C   0  0  0  0  0
    9.2454    2.7688   -0.1547 C   0  0  0  0  0
   10.6995    2.8039   -0.1997 C   0  0  0  0  0
   11.3706    3.9511   -0.0070 C   0  0  0  0  0
   10.6501    5.2107    0.3061 C   0  0  0  0  0
   11.2444    6.2583    0.5404 O   0  0  0  0  0
    9.2609    5.1523    0.3372 O   0  0  0  0  0
   12.8731    4.0214   -0.0541 C   0  0  0  0  0
   13.3976    4.3915   -1.4238 C   0  0  0  0  0
   13.5600    5.7376   -1.7843 C   0  0  0  0  0
   14.0114    6.0651   -3.0602 C   0  0  0  0  0
   14.3086    5.0750   -3.9882 C   0  0  0  0  0
   14.1471    3.7352   -3.6414 C   0  0  0  0  0
   13.6903    3.3941   -2.3667 C   0  0  0  0  0
   14.1705    7.3648   -3.4420 O   0  0  0  0  0
    8.4968    1.6079   -0.3680 C   0  0  0  0  0
    7.0998    1.6363   -0.3132 C   0  0  0  0  0
    9.1443    0.4303   -0.6301 O   0  0  0  0  0
    0.6485    2.2478    4.1783 H   0  0  0  0  0
    0.5147    1.6058    2.5322 H   0  0  0  0  0
    0.5345    3.3597    2.8033 H   0  0  0  0  0
    2.8553    1.4473    3.3962 H   0  0  0  0  0
    2.8759    3.1896    3.6758 H   0  0  0  0  0
    2.5399    3.5915    1.2252 H   0  0  0  0  0
    2.5107    1.8494    0.9409 H   0  0  0  0  0
    4.8359    1.6566    1.8432 H   0  0  0  0  0
    4.8689    3.3900    2.1504 H   0  0  0  0  0
    4.5505    3.8362   -0.3085 H   0  0  0  0  0
    4.4961    2.1126   -0.6222 H   0  0  0  0  0
    6.6785    4.9473    0.3873 H   0  0  0  0  0
   11.2185    1.8758   -0.4159 H   0  0  0  0  0
   13.3041    3.0541    0.2393 H   0  0  0  0  0
   13.2583    4.7252    0.6950 H   0  0  0  0  0
   13.3262    6.5193   -1.0655 H   0  0  0  0  0
   14.6591    5.3471   -4.9794 H   0  0  0  0  0
   14.3726    2.9572   -4.3657 H   0  0  0  0  0
   13.5615    2.3435   -2.1153 H   0  0  0  0  0
   13.8785    7.9341   -2.7104 H   0  0  0  0  0
    6.5239    0.7281   -0.4713 H   0  0  0  0  0
    8.4832   -0.2665   -0.7767 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 22  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2177250

>  <PubChem CID>
70677804

>  <Formula>
C21H22O4

>  <Molecular Weight>
338.403000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC(=CC=C3)O)C(=C1)O

>  <Isomeric SMILES>
CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC(=CC=C3)O)C(=C1)O

>  <InChI Std. ID>
InChI=1S/C21H22O4/c1-2-3-4-6-15-11-19(23)18-13-16(21(24)25-20(18)12-15)9-14-7-5-8-17(22)10-14/h5,7-8,10-13,22-23H,2-4,6,9H2,1H3

>  <InChI Key>
XPCYUTDSRGSELC-UHFFFAOYSA-N

