
 CHEMBL2022248

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.5324    0.2845   -0.9966 C   0  0  0  0  0
    1.2929   -0.5027   -2.2607 C   0  0  0  0  0
    1.1997   -1.9212   -2.2734 C   0  0  0  0  0
    0.9584   -2.5666   -3.5198 C   0  0  0  0  0
    0.8386   -1.8083   -4.6979 C   0  0  0  0  0
    0.9106   -0.4221   -4.6632 C   0  0  0  0  0
    1.1266    0.2256   -3.4532 C   0  0  0  0  0
    0.8508   -4.0666   -3.6511 C   0  0  0  0  0
    1.3302   -2.7149   -1.0260 C   0  0  0  0  0
    2.3329   -3.6914   -0.8877 C   0  0  0  0  0
    2.3939   -4.5351    0.2351 C   0  0  0  0  0
    1.4983   -4.3250    1.2880 C   0  0  0  0  0
    0.5230   -3.3338    1.1912 C   0  0  0  0  0
    0.4243   -2.5565    0.0345 C   0  0  0  0  0
    3.3867   -5.6713    0.2690 C   0  0  0  0  0
    4.7086   -5.2049    0.5118 O   0  0  0  0  0
    5.1767   -5.1551    1.7926 C   0  0  0  0  0
    6.3338   -4.3912    1.9483 C   0  0  0  0  0
    6.9357   -4.2638    3.1992 C   0  0  0  0  0
    6.3798   -4.8657    4.3303 C   0  0  0  0  0
    6.9513   -4.6327    5.7054 C   0  0  0  0  0
    8.3934   -5.1251    5.8602 C   0  0  0  0  0
    9.4263   -4.2668    5.1212 C   0  0  0  0  0
    9.2061   -4.2424    3.6153 C   0  0  0  0  0
    8.0486   -3.4727    3.2803 O   0  0  0  0  0
    8.7885   -5.1801    7.3161 C   0  0  0  0  0
    9.5540   -5.9944    7.8099 O   0  0  0  0  0
    8.2959   -4.1798    8.0688 O   0  0  0  0  0
    5.2296   -5.6477    4.1657 C   0  0  0  0  0
    4.6370   -5.7982    2.9051 C   0  0  0  0  0
    0.5950    0.4055   -0.4448 H   0  0  0  0  0
    1.9183    1.2850   -1.2236 H   0  0  0  0  0
    2.2788   -0.1987   -0.3594 H   0  0  0  0  0
    0.6748   -2.3020   -5.6535 H   0  0  0  0  0
    0.7984    0.1527   -5.5784 H   0  0  0  0  0
    1.1746    1.3128   -3.4430 H   0  0  0  0  0
    0.2732   -4.5006   -2.8297 H   0  0  0  0  0
    1.8492   -4.5144   -3.6806 H   0  0  0  0  0
    0.3323   -4.3460   -4.5749 H   0  0  0  0  0
    3.0597   -3.8259   -1.6878 H   0  0  0  0  0
    1.5426   -4.9396    2.1835 H   0  0  0  0  0
   -0.1778   -3.1786    2.0075 H   0  0  0  0  0
   -0.3753   -1.8222   -0.0381 H   0  0  0  0  0
    3.3969   -6.1369   -0.7252 H   0  0  0  0  0
    3.0651   -6.4776    0.9353 H   0  0  0  0  0
    6.7672   -3.8867    1.0890 H   0  0  0  0  0
    6.8761   -3.5611    5.9332 H   0  0  0  0  0
    6.3180   -5.1368    6.4478 H   0  0  0  0  0
    8.4486   -6.1594    5.4910 H   0  0  0  0  0
   10.4323   -4.6557    5.3237 H   0  0  0  0  0
    9.3968   -3.2418    5.5126 H   0  0  0  0  0
    9.1710   -5.2547    3.1892 H   0  0  0  0  0
   10.0574   -3.7374    3.1446 H   0  0  0  0  0
    8.6843   -4.3289    8.9540 H   0  0  0  0  0
    4.7723   -6.1403    5.0215 H   0  0  0  0  0
    3.7558   -6.4252    2.8426 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 17 30  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022248

>  <PubChem CID>
11327107

>  <Formula>
C26H26O4

>  <Molecular Weight>
402.490000

>  <IUPAC Name>
8-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=CC4=C(CC(CCO4)C(=O)O)C=C3

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=CC4=C(CC(CCO4)C(=O)O)C=C3

>  <InChI Std. ID>
InChI=1S/C26H26O4/c1-17-5-3-6-18(2)25(17)21-8-4-7-19(13-21)16-30-23-10-9-20-14-22(26(27)28)11-12-29-24(20)15-23/h3-10,13,15,22H,11-12,14,16H2,1-2H3,(H,27,28)

>  <InChI Key>
LPTAIEHCYZVDKZ-UHFFFAOYSA-N

