
 CHEMBL2022258

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.1860   -1.9845    0.9042 C   0  0  0  0  0
    2.5666   -1.5643    0.4968 C   0  0  0  0  0
    2.8516   -0.2290    0.2177 C   0  0  0  0  0
    4.1308    0.1712   -0.2102 C   0  0  0  0  0
    5.1790   -0.7838   -0.3316 C   0  0  0  0  0
    4.8808   -2.1424   -0.0453 C   0  0  0  0  0
    3.5776   -2.5132    0.3407 C   0  0  0  0  0
    5.9046   -3.2433   -0.1719 C   0  0  0  0  0
    6.5363   -0.3595   -0.7561 C   0  0  0  0  0
    7.2583    0.5936   -0.0146 C   0  0  0  0  0
    8.4826    1.1124   -0.4678 C   0  0  0  0  0
    9.0524    0.5783   -1.6278 C   0  0  0  0  0
    8.3773   -0.4024   -2.3539 C   0  0  0  0  0
    7.1193   -0.8443   -1.9369 C   0  0  0  0  0
    9.1355    2.2546    0.2726 C   0  0  0  0  0
    9.9521    1.7931    1.3415 O   0  0  0  0  0
   11.2915    1.6155    1.1385 C   0  0  0  0  0
   11.9271    0.8985    2.1577 C   0  0  0  0  0
   13.2784    0.6504    2.0417 C   0  0  0  0  0
   14.0101    1.0757    0.9452 C   0  0  0  0  0
   13.4104    1.8115   -0.0583 C   0  0  0  0  0
   12.0412    2.0876    0.0476 C   0  0  0  0  0
   15.3962    0.5418    1.0450 C   0  0  0  0  0
   15.3818    0.2119    2.5469 C   0  0  0  0  0
   14.0186   -0.0606    2.9508 O   0  0  0  0  0
   15.5861   -0.7153    0.1972 C   0  0  0  0  0
   15.8096   -0.3678   -1.2459 C   0  0  0  0  0
   14.9676   -0.3169   -2.1252 O   0  0  0  0  0
   17.0952   -0.0669   -1.5118 O   0  0  0  0  0
    4.3314    1.6401   -0.4966 C   0  0  0  0  0
    0.6584   -2.4180    0.0491 H   0  0  0  0  0
    0.6049   -1.1332    1.2750 H   0  0  0  0  0
    1.2313   -2.7234    1.7109 H   0  0  0  0  0
    2.0654    0.5167    0.3244 H   0  0  0  0  0
    3.3523   -3.5611    0.5330 H   0  0  0  0  0
    5.6070   -4.1264    0.4044 H   0  0  0  0  0
    6.8782   -2.9319    0.2176 H   0  0  0  0  0
    6.0031   -3.5462   -1.2190 H   0  0  0  0  0
    6.8361    0.9731    0.9150 H   0  0  0  0  0
   10.0169    0.9303   -1.9847 H   0  0  0  0  0
    8.8202   -0.8078   -3.2602 H   0  0  0  0  0
    6.5893   -1.5716   -2.5479 H   0  0  0  0  0
    8.3443    2.8639    0.7285 H   0  0  0  0  0
    9.6323    2.9458   -0.4148 H   0  0  0  0  0
   11.3698    0.5338    3.0126 H   0  0  0  0  0
   13.9709    2.1505   -0.9241 H   0  0  0  0  0
   11.5952    2.6673   -0.7521 H   0  0  0  0  0
   16.1550    1.3004    0.8251 H   0  0  0  0  0
   16.0106   -0.6480    2.8007 H   0  0  0  0  0
   15.7342    1.0676    3.1390 H   0  0  0  0  0
   14.7287   -1.3974    0.2550 H   0  0  0  0  0
   16.4567   -1.2885    0.5387 H   0  0  0  0  0
   17.0974    0.1206   -2.4744 H   0  0  0  0  0
    4.9582    1.7949   -1.3800 H   0  0  0  0  0
    4.7815    2.1350    0.3697 H   0  0  0  0  0
    3.3769    2.1354   -0.7060 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022258

>  <PubChem CID>
23111766

>  <Formula>
C26H26O4

>  <Molecular Weight>
402.490000

>  <IUPAC Name>
2-[6-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)C)C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C26H26O4/c1-16-9-17(2)26(18(3)10-16)20-6-4-5-19(11-20)14-29-22-7-8-23-21(12-25(27)28)15-30-24(23)13-22/h4-11,13,21H,12,14-15H2,1-3H3,(H,27,28)

>  <InChI Key>
AQKJHSVMUFRPBD-UHFFFAOYSA-N

