
 CHEMBL2047152

 68 72  0  0  0  0  0  0  0  0999 V2000
    0.9961   -0.1308   -0.0910 C   0  0  0  0  0
    2.4883   -0.2029    0.1058 C   0  0  0  0  0
    3.1781    1.0018    0.3632 C   0  0  0  0  0
    4.5620    1.0212    0.5407 C   0  0  0  0  0
    5.2647   -0.1742    0.4858 C   0  0  0  0  0
    4.6185   -1.3866    0.1933 C   0  0  0  0  0
    3.2098   -1.4203    0.0011 C   0  0  0  0  0
    2.5439   -2.7047   -0.3168 C   0  0  0  0  0
    2.6195   -3.7895    0.5745 C   0  0  0  0  0
    2.1968   -5.0765    0.2070 C   0  0  0  0  0
    1.5667   -5.2496   -1.0293 C   0  0  0  0  0
    1.4179   -4.1715   -1.9011 C   0  0  0  0  0
    1.9246   -2.9158   -1.5578 C   0  0  0  0  0
    2.4886   -6.2495    1.1133 C   0  0  0  0  0
    1.4222   -6.5063    2.0214 O   0  0  0  0  0
    0.4309   -7.3638    1.6374 C   0  0  0  0  0
   -0.7782   -7.1818    2.3122 C   0  0  0  0  0
   -1.8494   -7.9788    1.9680 C   0  0  0  0  0
   -1.7506   -8.9536    0.9906 C   0  0  0  0  0
   -0.5467   -9.1909    0.3537 C   0  0  0  0  0
    0.5508   -8.3880    0.6826 C   0  0  0  0  0
   -3.0613   -9.6377    0.8473 C   0  0  0  0  0
   -3.9356   -8.6843    1.6805 C   0  0  0  0  0
   -3.0867   -7.8967    2.5486 O   0  0  0  0  0
   -3.5492   -9.8736   -0.5783 C   0  0  0  0  0
   -3.6290   -8.6192   -1.4063 C   0  0  0  0  0
   -4.5688   -7.8443   -1.4394 O   0  0  0  0  0
   -2.5242   -8.3931   -2.1376 O   0  0  0  0  0
    5.4820   -2.6242    0.1280 C   0  0  0  0  0
    5.1283    2.2432    0.7908 O   0  0  0  0  0
    6.4714    2.3860    0.3089 C   0  0  0  0  0
    6.9342    3.8287    0.5024 C   0  0  0  0  0
    7.3805    4.1495    1.9393 C   0  0  0  0  0
    8.7786    4.0751    1.5645 O   0  0  0  0  0
    8.4262    3.9990    0.1633 C   0  0  0  0  0
    6.0280    4.8633   -0.1468 C   0  0  0  0  0
    0.4896   -0.9708    0.3948 H   0  0  0  0  0
    0.7568   -0.1252   -1.1601 H   0  0  0  0  0
    0.5830    0.7823    0.3506 H   0  0  0  0  0
    2.6302    1.9398    0.4228 H   0  0  0  0  0
    6.3339   -0.1972    0.6750 H   0  0  0  0  0
    3.0816   -3.6420    1.5506 H   0  0  0  0  0
    1.2068   -6.2303   -1.3334 H   0  0  0  0  0
    0.9407   -4.3149   -2.8659 H   0  0  0  0  0
    1.8577   -2.1044   -2.2791 H   0  0  0  0  0
    3.3641   -6.0034    1.7291 H   0  0  0  0  0
    2.8130   -7.1199    0.5350 H   0  0  0  0  0
   -0.8817   -6.4162    3.0737 H   0  0  0  0  0
   -0.4463   -9.9763   -0.3894 H   0  0  0  0  0
    1.4883   -8.6003    0.1814 H   0  0  0  0  0
   -2.9964  -10.6031    1.3664 H   0  0  0  0  0
   -4.5205   -7.9834    1.0765 H   0  0  0  0  0
   -4.6411   -9.2474    2.3015 H   0  0  0  0  0
   -4.5461  -10.3287   -0.5684 H   0  0  0  0  0
   -2.8974  -10.5869   -1.0973 H   0  0  0  0  0
   -2.6900   -7.5246   -2.5588 H   0  0  0  0  0
    5.1981   -3.2667   -0.7123 H   0  0  0  0  0
    5.4114   -3.1841    1.0668 H   0  0  0  0  0
    6.5344   -2.3658   -0.0253 H   0  0  0  0  0
    6.5078    2.1269   -0.7584 H   0  0  0  0  0
    7.1426    1.7169    0.8618 H   0  0  0  0  0
    7.1330    3.4054    2.7022 H   0  0  0  0  0
    7.1299    5.1470    2.3143 H   0  0  0  0  0
    8.7055    4.9187   -0.3621 H   0  0  0  0  0
    8.9126    3.1494   -0.3252 H   0  0  0  0  0
    6.4357    5.8749   -0.0437 H   0  0  0  0  0
    5.0343    4.8640    0.3140 H   0  0  0  0  0
    5.9067    4.6621   -1.2168 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 35  1  0  0  0
 32 33  1  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2047152

>  <PubChem CID>
57414402

>  <Formula>
C30H32O6

>  <Molecular Weight>
488.580000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)C)OCC5(COC5)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)OCC5(COC5)C

>  <InChI Std. ID>
InChI=1S/C30H32O6/c1-19-9-25(36-18-30(3)16-33-17-30)10-20(2)29(19)22-6-4-5-21(11-22)14-34-24-7-8-26-23(12-28(31)32)15-35-27(26)13-24/h4-11,13,23H,12,14-18H2,1-3H3,(H,31,32)/t23-/m1/s1

>  <InChI Key>
DSXFQAMRYNFRDD-HSZRJFAPSA-N

