
 CHEMBL2181544

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.1653    1.1131   -2.7536 C   0  0  0  0  0
    1.7147    2.3133   -1.9995 C   0  0  0  0  0
    3.0991    2.0260   -1.4138 C   0  0  0  0  0
    3.6472    3.2559   -0.6763 C   0  0  0  0  0
    5.0431    3.0612   -0.0245 C   0  0  0  0  0
    5.4006    4.3143    0.8241 C   0  0  0  0  0
    6.4489    3.8389    1.8278 C   0  0  0  0  0
    6.2107    2.3405    1.9936 C   0  0  0  0  0
    4.9986    2.0190    1.1199 C   0  0  0  0  0
    6.0906    2.7870   -1.1214 C   0  0  0  0  0
    6.5334    3.8311   -1.9498 C   0  0  0  0  0
    7.4376    3.5861   -2.9854 C   0  0  0  0  0
    7.9238    2.3165   -3.2599 C   0  0  0  0  0
    8.8473    2.1506   -4.3767 C   0  0  0  0  0
    9.2022    3.1984   -5.1367 C   0  0  0  0  0
    8.6906    4.5529   -4.8257 C   0  0  0  0  0
    9.0209    5.5171   -5.5102 O   0  0  0  0  0
    7.8281    4.6951   -3.7532 O   0  0  0  0  0
   10.1977    3.1115   -6.2663 C   0  0  0  0  0
    9.6244    2.7349   -7.6165 C   0  0  0  0  0
   10.0353    1.5159   -8.1937 C   0  0  0  0  0
    9.5808    1.1162   -9.4536 C   0  0  0  0  0
    8.6929    1.9205  -10.1581 C   0  0  0  0  0
    8.2727    3.1268   -9.6053 C   0  0  0  0  0
    8.7468    3.5388   -8.3569 C   0  0  0  0  0
    8.2986    4.7648   -7.9594 O   0  0  0  0  0
    7.4848    1.2693   -2.4511 C   0  0  0  0  0
    6.5828    1.4961   -1.3994 C   0  0  0  0  0
    7.9348   -0.0003   -2.6994 O   0  0  0  0  0
    0.1714    1.3397   -3.1523 H   0  0  0  0  0
    1.0777    0.2423   -2.0964 H   0  0  0  0  0
    1.8149    0.8468   -3.5936 H   0  0  0  0  0
    1.0195    2.5827   -1.1960 H   0  0  0  0  0
    1.7702    3.1696   -2.6818 H   0  0  0  0  0
    3.7733    1.7385   -2.2279 H   0  0  0  0  0
    3.0335    1.1745   -0.7270 H   0  0  0  0  0
    2.9224    3.5393    0.0989 H   0  0  0  0  0
    3.6830    4.1017   -1.3761 H   0  0  0  0  0
    4.5174    4.6524    1.3843 H   0  0  0  0  0
    5.7523    5.1807    0.2587 H   0  0  0  0  0
    7.4606    4.0221    1.4488 H   0  0  0  0  0
    6.3521    4.3728    2.7789 H   0  0  0  0  0
    7.0921    1.7840    1.6555 H   0  0  0  0  0
    6.0335    2.0699    3.0392 H   0  0  0  0  0
    4.9877    0.9738    0.8033 H   0  0  0  0  0
    4.0908    2.1645    1.7221 H   0  0  0  0  0
    6.1683    4.8467   -1.8205 H   0  0  0  0  0
    9.2309    1.1540   -4.5724 H   0  0  0  0  0
   10.9660    2.3777   -5.9830 H   0  0  0  0  0
   10.7642    4.0447   -6.3778 H   0  0  0  0  0
   10.7326    0.8656   -7.6686 H   0  0  0  0  0
    9.9245    0.1797   -9.8850 H   0  0  0  0  0
    8.3347    1.6176  -11.1379 H   0  0  0  0  0
    7.5847    3.7643  -10.1551 H   0  0  0  0  0
    8.8114    5.1109   -7.2030 H   0  0  0  0  0
    6.2496    0.6463   -0.8139 H   0  0  0  0  0
    7.5013   -0.6157   -2.0855 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 28  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 27  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181544

>  <PubChem CID>
70678238

>  <Formula>
C25H28O4

>  <Molecular Weight>
392.495000

>  <IUPAC Name>
7-(1-butylcyclopentyl)-5-hydroxy-3-[(2-hydroxyphenyl)methyl]chromen-2-one

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1(CCCC1)C2=CC3=C(C=C(C(=O)O3)CC4=CC=CC=C4O)C(=C2)O

>  <Isomeric SMILES>
CCCCC1(CCCC1)C2=CC3=C(C=C(C(=O)O3)CC4=CC=CC=C4O)C(=C2)O

>  <InChI Std. ID>
InChI=1S/C25H28O4/c1-2-3-10-25(11-6-7-12-25)19-15-22(27)20-14-18(24(28)29-23(20)16-19)13-17-8-4-5-9-21(17)26/h4-5,8-9,14-16,26-27H,2-3,6-7,10-13H2,1H3

>  <InChI Key>
XMUYRWBIWMWOQG-UHFFFAOYSA-N

