
 CHEMBL2022245

 61 64  0  0  0  0  0  0  0  0999 V2000
    3.0359   -8.0810    6.7803 C   0  0  0  0  0
    2.4582   -6.6889    6.7141 C   0  0  0  0  0
    2.0385   -6.0866    5.4961 C   0  0  0  0  0
    1.4908   -4.7722    5.5547 C   0  0  0  0  0
    1.4004   -4.0957    6.7843 C   0  0  0  0  0
    1.7961   -4.7072    7.9654 C   0  0  0  0  0
    2.3106   -5.9978    7.9321 C   0  0  0  0  0
    1.0132   -4.0306    4.3294 C   0  0  0  0  0
    2.1431   -6.8038    4.1989 C   0  0  0  0  0
    2.8584   -6.2549    3.1187 C   0  0  0  0  0
    2.8538   -6.8525    1.8468 C   0  0  0  0  0
    2.2225   -8.0893    1.6834 C   0  0  0  0  0
    1.5487   -8.6775    2.7525 C   0  0  0  0  0
    1.4841   -8.0254    3.9859 C   0  0  0  0  0
    3.4755   -6.1329    0.6735 C   0  0  0  0  0
    4.8972   -6.1829    0.7075 O   0  0  0  0  0
    5.5357   -7.2144    0.0837 C   0  0  0  0  0
    6.8690   -7.3801    0.4668 C   0  0  0  0  0
    7.6827   -8.4010   -0.0635 C   0  0  0  0  0
    7.1283   -9.2870   -1.0027 C   0  0  0  0  0
    5.7938   -9.0868   -1.4105 C   0  0  0  0  0
    5.0094   -8.0622   -0.8796 C   0  0  0  0  0
    7.8637  -10.4856   -1.5856 C   0  0  0  0  0
    9.1726  -10.0995   -2.2975 C   0  0  0  0  0
   10.3523   -9.7262   -1.4056 C   0  0  0  0  0
   10.1643   -8.4218   -0.6399 C   0  0  0  0  0
    9.1006   -8.4944    0.4484 C   0  0  0  0  0
    8.0391  -11.6265   -0.5727 C   0  0  0  0  0
    6.7227  -12.2301   -0.1613 C   0  0  0  0  0
    6.1859  -12.1342    0.9296 O   0  0  0  0  0
    6.1602  -12.9732   -1.1333 O   0  0  0  0  0
    2.2311   -8.8232    6.7792 H   0  0  0  0  0
    3.6184   -8.2218    7.6978 H   0  0  0  0  0
    3.7188   -8.2719    5.9471 H   0  0  0  0  0
    1.0034   -3.0834    6.8254 H   0  0  0  0  0
    1.7032   -4.1809    8.9114 H   0  0  0  0  0
    2.6091   -6.4664    8.8681 H   0  0  0  0  0
    0.4735   -4.6922    3.6440 H   0  0  0  0  0
    1.8611   -3.5712    3.8121 H   0  0  0  0  0
    0.3140   -3.2319    4.5990 H   0  0  0  0  0
    3.3956   -5.3169    3.2561 H   0  0  0  0  0
    2.2361   -8.5955    0.7217 H   0  0  0  0  0
    1.0513   -9.6343    2.6206 H   0  0  0  0  0
    0.9049   -8.4788    4.7872 H   0  0  0  0  0
    3.2000   -5.0725    0.7494 H   0  0  0  0  0
    3.0409   -6.4494   -0.2796 H   0  0  0  0  0
    7.2721   -6.6970    1.2135 H   0  0  0  0  0
    5.3424   -9.7454   -2.1509 H   0  0  0  0  0
    3.9955   -7.9640   -1.2491 H   0  0  0  0  0
    7.2312  -10.8812   -2.3941 H   0  0  0  0  0
    9.4863  -10.9559   -2.9088 H   0  0  0  0  0
    8.9806   -9.2802   -3.0031 H   0  0  0  0  0
   11.2350   -9.6139   -2.0479 H   0  0  0  0  0
   10.5873  -10.5417   -0.7123 H   0  0  0  0  0
    9.9526   -7.6010   -1.3366 H   0  0  0  0  0
   11.1223   -8.1835   -0.1599 H   0  0  0  0  0
    9.2174   -9.3914    1.0643 H   0  0  0  0  0
    9.2874   -7.6544    1.1314 H   0  0  0  0  0
    8.5469  -11.3060    0.3414 H   0  0  0  0  0
    8.6502  -12.4304   -0.9954 H   0  0  0  0  0
    5.3458  -13.3186   -0.7109 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  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 47  1  0  0  0
 19 20  2  0  0  0
 19 27  1  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022245

>  <PubChem CID>
23111754

>  <Formula>
C28H30O3

>  <Molecular Weight>
414.545000

>  <IUPAC Name>
2-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetic acid

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CCCC4)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CCCC4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H30O3/c1-19-7-5-8-20(2)28(19)24-12-6-9-21(15-24)18-31-25-13-14-26-22(16-25)10-3-4-11-23(26)17-27(29)30/h5-9,12-16,23H,3-4,10-11,17-18H2,1-2H3,(H,29,30)

>  <InChI Key>
AJDAZNXXSMAOOJ-UHFFFAOYSA-N

