
 CHEMBL2181542

 62 64  0  0  0  0  0  0  0  0999 V2000
    3.9511   -1.1754   -2.3055 C   0  0  0  0  0
    3.6868   -0.4766   -0.9805 C   0  0  0  0  0
    4.3207    0.9138   -0.9545 C   0  0  0  0  0
    4.1018    1.6103    0.3911 C   0  0  0  0  0
    4.6880    3.0266    0.4414 C   0  0  0  0  0
    6.2135    3.0440    0.2972 C   0  0  0  0  0
    6.7841    4.4631    0.4268 C   0  0  0  0  0
    8.3320    4.5868    0.2342 C   0  0  0  0  0
    9.0496    3.6663    1.2515 C   0  0  0  0  0
    8.7562    4.1103   -1.1742 C   0  0  0  0  0
    8.7194    6.0758    0.3984 C   0  0  0  0  0
    9.5389    6.5294    1.4433 C   0  0  0  0  0
    9.8288    7.8896    1.5800 C   0  0  0  0  0
    9.3301    8.8454    0.7069 C   0  0  0  0  0
    9.6268   10.2474    0.9689 C   0  0  0  0  0
   10.3753   10.6091    2.0235 C   0  0  0  0  0
   10.9338    9.5839    2.9345 C   0  0  0  0  0
   11.6215    9.9037    3.9025 O   0  0  0  0  0
   10.6401    8.2563    2.6692 O   0  0  0  0  0
   10.6111   12.0453    2.4108 C   0  0  0  0  0
   11.9289   12.6116    1.9362 C   0  0  0  0  0
   11.9880   13.2109    0.6642 C   0  0  0  0  0
   13.1641   13.8067    0.2027 C   0  0  0  0  0
   14.3030   13.8084    1.0028 C   0  0  0  0  0
   14.2651   13.2100    2.2598 C   0  0  0  0  0
   13.0920   12.6099    2.7166 C   0  0  0  0  0
   13.1573   12.0621    3.9655 O   0  0  0  0  0
    8.5310    8.4063   -0.3482 C   0  0  0  0  0
    8.2299    7.0461   -0.5041 C   0  0  0  0  0
    8.0218    9.3221   -1.2297 O   0  0  0  0  0
    3.4911   -2.1682   -2.3106 H   0  0  0  0  0
    5.0258   -1.2987   -2.4755 H   0  0  0  0  0
    3.5359   -0.6025   -3.1408 H   0  0  0  0  0
    4.0942   -1.0870   -0.1661 H   0  0  0  0  0
    2.6055   -0.3985   -0.8205 H   0  0  0  0  0
    3.8963    1.5277   -1.7582 H   0  0  0  0  0
    5.3923    0.8109   -1.1560 H   0  0  0  0  0
    4.5389    1.0062    1.1956 H   0  0  0  0  0
    3.0254    1.6736    0.5929 H   0  0  0  0  0
    4.4115    3.4810    1.4010 H   0  0  0  0  0
    4.2319    3.6409   -0.3441 H   0  0  0  0  0
    6.4887    2.6366   -0.6791 H   0  0  0  0  0
    6.6419    2.3911    1.0644 H   0  0  0  0  0
    6.5137    4.8609    1.4150 H   0  0  0  0  0
    6.2669    5.0985   -0.3040 H   0  0  0  0  0
    8.7373    3.8840    2.2795 H   0  0  0  0  0
   10.1391    3.7758    1.1942 H   0  0  0  0  0
    8.8382    2.6080    1.0647 H   0  0  0  0  0
    8.1772    4.5966   -1.9664 H   0  0  0  0  0
    8.6218    3.0296   -1.2941 H   0  0  0  0  0
    9.8157    4.3247   -1.3590 H   0  0  0  0  0
    9.9588    5.8513    2.1804 H   0  0  0  0  0
    9.1918   10.9862    0.3036 H   0  0  0  0  0
   10.5164   12.1730    3.4972 H   0  0  0  0  0
    9.8008   12.6710    2.0091 H   0  0  0  0  0
   11.1053   13.2373    0.0282 H   0  0  0  0  0
   13.1874   14.2786   -0.7761 H   0  0  0  0  0
   15.2184   14.2768    0.6522 H   0  0  0  0  0
   15.1511   13.2077    2.8892 H   0  0  0  0  0
   12.5625   11.2840    4.0198 H   0  0  0  0  0
    7.5921    6.7363   -1.3281 H   0  0  0  0  0
    7.5015    8.8559   -1.9050 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 29  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 28  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181542

>  <PubChem CID>
70678101

>  <Formula>
C26H32O4

>  <Molecular Weight>
408.538000

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

>  <XlogP>
8.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCC(C)(C)C1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3O)C(=C1)O

>  <Isomeric SMILES>
CCCCCCCC(C)(C)C1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3O)C(=C1)O

>  <InChI Std. ID>
InChI=1S/C26H32O4/c1-4-5-6-7-10-13-26(2,3)20-16-23(28)21-15-19(25(29)30-24(21)17-20)14-18-11-8-9-12-22(18)27/h8-9,11-12,15-17,27-28H,4-7,10,13-14H2,1-3H3

>  <InChI Key>
YNWOMOUVWNKICO-UHFFFAOYSA-N

