
 CHEMBL2022253

 50 54  0  0  0  0  0  0  0  0999 V2000
   -0.8533    2.5224   -1.5319 C   0  0  0  0  0
   -1.3192    1.8147   -0.2458 C   0  0  0  0  0
   -0.1390    0.9266   -0.0425 C   0  0  0  0  0
    0.9103    1.3898   -0.8222 C   0  0  0  0  0
    0.5906    2.4743   -1.5971 O   0  0  0  0  0
    2.1665    0.8161   -0.7994 C   0  0  0  0  0
    2.3726   -0.2792    0.0394 C   0  0  0  0  0
    1.3093   -0.7648    0.8244 C   0  0  0  0  0
    0.0475   -0.1545    0.7995 C   0  0  0  0  0
    3.5519   -0.9671    0.1680 O   0  0  0  0  0
    4.7221   -0.3036   -0.3169 C   0  0  0  0  0
    5.9251   -1.1929   -0.1065 C   0  0  0  0  0
    5.9976   -2.4359   -0.7484 C   0  0  0  0  0
    7.1168   -3.2495   -0.5872 C   0  0  0  0  0
    8.1713   -2.8333    0.2278 C   0  0  0  0  0
    8.1280   -1.5915    0.8786 C   0  0  0  0  0
    7.0022   -0.7745    0.6938 C   0  0  0  0  0
    9.2483   -1.1468    1.7167 C   0  0  0  0  0
   10.5507   -1.3371    1.2948 C   0  0  0  0  0
   11.7039   -0.7461    2.3967 S   0  0  0  0  0
   10.4897   -0.1854    3.4767 C   0  0  0  0  0
   10.7045    0.4811    4.7009 C   0  0  0  0  0
    9.6054    0.8763    5.4629 C   0  0  0  0  0
    8.3185    0.6002    5.0297 C   0  0  0  0  0
    8.1107   -0.0748    3.8218 C   0  0  0  0  0
    9.2032   -0.4696    3.0023 C   0  0  0  0  0
   -2.6575    1.1038   -0.3895 C   0  0  0  0  0
   -3.7642    2.0873   -0.6473 C   0  0  0  0  0
   -3.7839    2.9441   -1.5159 O   0  0  0  0  0
   -4.8054    1.9329    0.1890 O   0  0  0  0  0
   -1.2415    2.0395   -2.4381 H   0  0  0  0  0
   -1.1648    3.5724   -1.5444 H   0  0  0  0  0
   -1.3536    2.5415    0.5770 H   0  0  0  0  0
    2.9334    1.2278   -1.4417 H   0  0  0  0  0
    1.4778   -1.6198    1.4769 H   0  0  0  0  0
   -0.7489   -0.5244    1.4380 H   0  0  0  0  0
    4.8531    0.6439    0.2203 H   0  0  0  0  0
    4.6477   -0.1050   -1.3927 H   0  0  0  0  0
    5.1774   -2.7718   -1.3804 H   0  0  0  0  0
    7.1676   -4.2096   -1.0941 H   0  0  0  0  0
    9.0253   -3.4957    0.3495 H   0  0  0  0  0
    6.9636    0.2062    1.1629 H   0  0  0  0  0
   10.8933   -1.7962    0.3775 H   0  0  0  0  0
   11.7139    0.6877    5.0462 H   0  0  0  0  0
    9.7625    1.3979    6.4039 H   0  0  0  0  0
    7.4652    0.9048    5.6305 H   0  0  0  0  0
    7.0911   -0.2958    3.5164 H   0  0  0  0  0
   -2.8810    0.5495    0.5312 H   0  0  0  0  0
   -2.6511    0.3697   -1.2043 H   0  0  0  0  0
   -5.4509    2.6150   -0.0954 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 42  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022253

>  <PubChem CID>
23111666

>  <Formula>
C25H20O4S

>  <Molecular Weight>
416.491000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(C2=C(O1)C=C(C=C2)OCC3=CC=CC(=C3)C4=CSC5=CC=CC=C54)CC(=O)O

>  <Isomeric SMILES>
C1C(C2=C(O1)C=C(C=C2)OCC3=CC=CC(=C3)C4=CSC5=CC=CC=C54)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H20O4S/c26-25(27)11-18-14-29-23-12-19(8-9-20(18)23)28-13-16-4-3-5-17(10-16)22-15-30-24-7-2-1-6-21(22)24/h1-10,12,15,18H,11,13-14H2,(H,26,27)

>  <InChI Key>
BUMSVQQHHDPPGL-UHFFFAOYSA-N

