
 CHEMBL2022243

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.9413    0.5525   -0.6942 C   0  0  0  0  0
    0.7368   -0.2336   -1.9661 C   0  0  0  0  0
    0.7825   -1.6543   -2.0140 C   0  0  0  0  0
    0.5411   -2.2889   -3.2656 C   0  0  0  0  0
    0.3104   -1.5187   -4.4207 C   0  0  0  0  0
    0.2590   -0.1319   -4.3525 C   0  0  0  0  0
    0.4565    0.5038   -3.1350 C   0  0  0  0  0
    0.5479   -3.7871   -3.4395 C   0  0  0  0  0
    1.0672   -2.4632   -0.7993 C   0  0  0  0  0
    2.1274   -3.3880   -0.7831 C   0  0  0  0  0
    2.3278   -4.2696    0.2924 C   0  0  0  0  0
    1.5315   -4.1331    1.4339 C   0  0  0  0  0
    0.5097   -3.1854    1.4648 C   0  0  0  0  0
    0.2604   -2.3839    0.3470 C   0  0  0  0  0
    3.3524   -5.3716    0.1746 C   0  0  0  0  0
    4.6768   -4.8828    0.3483 O   0  0  0  0  0
    5.2379   -4.9080    1.5928 C   0  0  0  0  0
    6.4260   -4.1772    1.6955 C   0  0  0  0  0
    7.0757   -4.1148    2.9185 C   0  0  0  0  0
    6.5754   -4.7802    4.0422 C   0  0  0  0  0
    5.4239   -5.5422    3.9411 C   0  0  0  0  0
    4.7541   -5.5983    2.7127 C   0  0  0  0  0
    7.4754   -4.5654    5.2334 C   0  0  0  0  0
    8.2732   -3.3272    4.7553 C   0  0  0  0  0
    8.3587   -3.4149    3.2278 C   0  0  0  0  0
    6.7720   -4.2760    6.5555 C   0  0  0  0  0
    6.3961   -5.5336    7.2878 C   0  0  0  0  0
    5.3144   -6.0936    7.2590 O   0  0  0  0  0
    7.4015   -6.0234    8.0335 O   0  0  0  0  0
    0.0127    0.5783   -0.1168 H   0  0  0  0  0
    1.2264    1.5885   -0.9131 H   0  0  0  0  0
    1.7464    0.1312   -0.0879 H   0  0  0  0  0
    0.1564   -2.0044   -5.3817 H   0  0  0  0  0
    0.0637    0.4504   -5.2497 H   0  0  0  0  0
    0.4009    1.5891   -3.0975 H   0  0  0  0  0
    0.0829   -4.2956   -2.5871 H   0  0  0  0  0
    1.5740   -4.1498   -3.5717 H   0  0  0  0  0
   -0.0277   -4.0859   -4.3231 H   0  0  0  0  0
    2.7852   -3.4602   -1.6477 H   0  0  0  0  0
    1.6879   -4.7743    2.2978 H   0  0  0  0  0
   -0.1121   -3.0882    2.3488 H   0  0  0  0  0
   -0.5813   -1.6965    0.3752 H   0  0  0  0  0
    3.2999   -5.7681   -0.8480 H   0  0  0  0  0
    3.1039   -6.2341    0.8002 H   0  0  0  0  0
    6.8238   -3.6566    0.8281 H   0  0  0  0  0
    5.0305   -6.0976    4.7857 H   0  0  0  0  0
    3.8572   -6.2077    2.6744 H   0  0  0  0  0
    8.1505   -5.4271    5.3164 H   0  0  0  0  0
    7.7376   -2.4061    5.0265 H   0  0  0  0  0
    9.2636   -3.2703    5.2188 H   0  0  0  0  0
    8.4144   -2.4223    2.7731 H   0  0  0  0  0
    9.2093   -4.0244    2.9086 H   0  0  0  0  0
    5.8672   -3.6712    6.4201 H   0  0  0  0  0
    7.4259   -3.7010    7.2238 H   0  0  0  0  0
    7.0119   -6.8124    8.4654 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  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 33  1  0  0  0
  6  7  2  0  0  0
  6 34  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
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022243

>  <PubChem CID>
23111668

>  <Formula>
C26H26O3

>  <Molecular Weight>
386.491000

>  <IUPAC Name>
2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

>  <XlogP>
5.9

>  <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(CC4)CC(=O)O

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

>  <InChI Std. ID>
InChI=1S/C26H26O3/c1-17-5-3-6-18(2)26(17)22-8-4-7-19(13-22)16-29-23-11-12-24-20(14-23)9-10-21(24)15-25(27)28/h3-8,11-14,21H,9-10,15-16H2,1-2H3,(H,27,28)

>  <InChI Key>
BHRKGZMWOJNDKC-UHFFFAOYSA-N

