
 CHEMBL262530

 71 73  0  0  0  0  0  0  0  0999 V2000
    8.5796    3.0000   -1.1039 C   0  0  0  0  0
    7.8115    3.2566    0.1825 C   0  0  0  0  0
    7.3032    4.6984    0.2584 C   0  0  0  0  0
    6.5404    4.9495    1.5519 C   0  0  0  0  0
    5.1434    4.7105    1.5680 C   0  0  0  0  0
    4.4149    4.9130    2.7398 C   0  0  0  0  0
    5.0472    5.3641    3.8953 C   0  0  0  0  0
    6.4234    5.6161    3.9005 C   0  0  0  0  0
    7.1995    5.3843    2.7384 C   0  0  0  0  0
    8.6902    5.6213    2.7807 C   0  0  0  0  0
    8.9308    7.0118    2.9499 O   0  0  0  0  0
    7.0312    6.1109    5.1737 C   0  0  0  0  0
    8.0977    5.6530    5.5785 O   0  0  0  0  0
    6.2996    7.1710    5.9608 C   0  0  0  0  0
    4.5976    4.2784    0.3864 O   0  0  0  0  0
    3.1938    4.0434    0.2980 C   0  0  0  0  0
    2.4306    5.3428    0.0760 C   0  0  0  0  0
    0.9312    5.0995   -0.0164 C   0  0  0  0  0
    0.3017    6.3726   -0.1521 O   0  0  0  0  0
   -0.9401    6.3847   -0.7302 C   0  0  0  0  0
   -1.3180    7.5785   -1.3726 C   0  0  0  0  0
   -2.5856    7.6543   -1.9799 C   0  0  0  0  0
   -3.4734    6.5706   -1.9293 C   0  0  0  0  0
   -4.8257    6.6420   -2.5789 C   0  0  0  0  0
   -5.2144    8.0840   -2.8560 C   0  0  0  0  0
   -4.0221    8.7988   -3.4752 C   0  0  0  0  0
   -2.9135    8.8451   -2.5774 O   0  0  0  0  0
   -4.4460   10.2044   -3.8768 C   0  0  0  0  0
   -5.0249   10.4997   -4.9128 O   0  0  0  0  0
   -4.2009   11.1533   -2.9503 O   0  0  0  0  0
   -3.0812    5.3958   -1.2800 C   0  0  0  0  0
   -1.8273    5.3070   -0.6748 C   0  0  0  0  0
   -0.3836    8.7724   -1.3929 C   0  0  0  0  0
   -0.6086    9.6831   -0.1845 C   0  0  0  0  0
    0.3223   10.8850   -0.2142 C   0  0  0  0  0
    8.9208    1.9604   -1.1397 H   0  0  0  0  0
    9.4586    3.6484   -1.1716 H   0  0  0  0  0
    7.9491    3.1800   -1.9805 H   0  0  0  0  0
    8.4610    3.0351    1.0376 H   0  0  0  0  0
    6.9685    2.5570    0.2391 H   0  0  0  0  0
    6.6625    4.9126   -0.6065 H   0  0  0  0  0
    8.1253    5.4138    0.1494 H   0  0  0  0  0
    3.3465    4.7369    2.7935 H   0  0  0  0  0
    4.4486    5.4993    4.7926 H   0  0  0  0  0
    9.2132    5.3044    1.8775 H   0  0  0  0  0
    9.1538    5.0460    3.5885 H   0  0  0  0  0
    9.6486    7.0782    3.6043 H   0  0  0  0  0
    5.3811    7.5028    5.4702 H   0  0  0  0  0
    6.9509    8.0422    6.0692 H   0  0  0  0  0
    6.0460    6.7712    6.9465 H   0  0  0  0  0
    2.8237    3.4671    1.1536 H   0  0  0  0  0
    3.0479    3.3982   -0.5768 H   0  0  0  0  0
    2.7867    5.8311   -0.8404 H   0  0  0  0  0
    2.6395    6.0703    0.8690 H   0  0  0  0  0
    0.5697    4.6191    0.9005 H   0  0  0  0  0
    0.7257    4.4548   -0.8797 H   0  0  0  0  0
   -4.7895    6.0787   -3.5197 H   0  0  0  0  0
   -5.5850    6.1789   -1.9383 H   0  0  0  0  0
   -6.0929    8.1204   -3.5102 H   0  0  0  0  0
   -5.4902    8.5736   -1.9125 H   0  0  0  0  0
   -3.6862    8.3023   -4.3957 H   0  0  0  0  0
   -4.5368   11.9817   -3.3493 H   0  0  0  0  0
   -3.7573    4.5450   -1.2289 H   0  0  0  0  0
   -1.5735    4.3911   -0.1512 H   0  0  0  0  0
   -0.5178    9.3377   -2.3237 H   0  0  0  0  0
    0.6596    8.4340   -1.4224 H   0  0  0  0  0
   -0.4443    9.1255    0.7455 H   0  0  0  0  0
   -1.6471   10.0351   -0.1633 H   0  0  0  0  0
    1.3705   10.5700   -0.1982 H   0  0  0  0  0
    0.1459   11.5227    0.6577 H   0  0  0  0  0
    0.1570   11.4866   -1.1137 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 47  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 32  1  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 31  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 61  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 34 35  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL262530

>  <PubChem CID>
44302966

>  <Formula>
C28H36O7

>  <Molecular Weight>
484.589000

>  <IUPAC Name>
(2R)-7-[3-[4-acetyl-3-(hydroxymethyl)-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=C(C=CC(=C1CO)C(=O)C)OCCCOC2=C(C3=C(CCC(O3)C(=O)O)C=C2)CCC

>  <Isomeric SMILES>
CCCC1=C(C=CC(=C1CO)C(=O)C)OCCCOC2=C(C3=C(CC[C@@H](O3)C(=O)O)C=C2)CCC

>  <InChI Std. ID>
InChI=1S/C28H36O7/c1-4-7-21-23(17-29)20(18(3)30)11-14-24(21)33-15-6-16-34-25-12-9-19-10-13-26(28(31)32)35-27(19)22(25)8-5-2/h9,11-12,14,26,29H,4-8,10,13,15-17H2,1-3H3,(H,31,32)/t26-/m1/s1

>  <InChI Key>
AEWRVVLKZHESHF-AREMUKBSSA-N

