
 CHEMBL125110

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.2041    2.8903   -2.0951 C   0  0  0  0  0
    3.2810    2.7884   -1.2161 C   0  0  0  0  0
    3.6593    1.5418   -0.7147 C   0  0  0  0  0
    2.9617    0.3848   -1.0880 C   0  0  0  0  0
    1.8851    0.4984   -1.9795 C   0  0  0  0  0
    1.5063    1.7460   -2.4772 C   0  0  0  0  0
    3.3860   -0.9700   -0.5766 C   0  0  0  0  0
    4.0201   -1.6871   -1.6420 O   0  0  0  0  0
    5.3034   -2.0437   -1.3168 C   0  0  0  0  0
    6.2970   -1.0859   -1.5678 C   0  0  0  0  0
    7.6279   -1.3585   -1.2696 C   0  0  0  0  0
    7.9711   -2.5977   -0.7430 C   0  0  0  0  0
    6.9833   -3.5654   -0.5254 C   0  0  0  0  0
    5.6245   -3.3184   -0.8111 C   0  0  0  0  0
    4.6405   -4.3943   -0.5387 C   0  0  0  0  0
    4.7071   -5.3901    0.4251 C   0  0  0  0  0
    3.5915   -6.2767    0.3981 C   0  0  0  0  0
    2.6831   -5.9420   -0.5831 C   0  0  0  0  0
    3.2136   -4.5874   -1.4784 S   0  0  0  0  0
    1.3646   -6.5322   -0.8372 C   0  0  0  0  0
    0.3759   -6.3354    0.1466 C   0  0  0  0  0
   -0.9045   -6.8686    0.0037 C   0  0  0  0  0
   -1.2177   -7.6126   -1.1263 C   0  0  0  0  0
   -0.2504   -7.8239   -2.1088 C   0  0  0  0  0
    1.0485   -7.2904   -1.9840 C   0  0  0  0  0
    2.0440   -7.6134   -3.0765 C   0  0  0  0  0
    2.7963   -8.9072   -2.7980 C   0  0  0  0  0
    3.7101   -9.2106   -3.9458 C   0  0  0  0  0
    3.3991   -9.7575   -4.9920 O   0  0  0  0  0
    4.9643   -8.7672   -3.7443 O   0  0  0  0  0
    1.9126    3.8606   -2.4880 H   0  0  0  0  0
    3.8302    3.6799   -0.9252 H   0  0  0  0  0
    4.5080    1.4769   -0.0377 H   0  0  0  0  0
    1.3451   -0.3913   -2.2979 H   0  0  0  0  0
    0.6719    1.8230   -3.1693 H   0  0  0  0  0
    2.4963   -1.5334   -0.2703 H   0  0  0  0  0
    4.0163   -0.8710    0.3182 H   0  0  0  0  0
    6.0252   -0.1259   -1.9998 H   0  0  0  0  0
    8.3932   -0.6101   -1.4565 H   0  0  0  0  0
    9.0097   -2.8220   -0.5125 H   0  0  0  0  0
    7.2987   -4.5325   -0.1395 H   0  0  0  0  0
    5.5165   -5.4771    1.1396 H   0  0  0  0  0
    3.4502   -7.1026    1.0848 H   0  0  0  0  0
    0.6034   -5.7510    1.0367 H   0  0  0  0  0
   -1.6530   -6.7007    0.7733 H   0  0  0  0  0
   -2.2135   -8.0317   -1.2445 H   0  0  0  0  0
   -0.5152   -8.4170   -2.9828 H   0  0  0  0  0
    2.7482   -6.7912   -3.2311 H   0  0  0  0  0
    1.5098   -7.6914   -4.0336 H   0  0  0  0  0
    2.1098   -9.7561   -2.6799 H   0  0  0  0  0
    3.3751   -8.8495   -1.8700 H   0  0  0  0  0
    5.4359   -8.9852   -4.5747 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  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 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL125110

>  <PubChem CID>
10112486

>  <Formula>
C26H22O3S

>  <Molecular Weight>
414.519000

>  <IUPAC Name>
3-[2-[5-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]propanoic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2=CC=CC=C2C3=CC=C(S3)C4=CC=CC=C4CCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=CC=CC=C2C3=CC=C(S3)C4=CC=CC=C4CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H22O3S/c27-26(28)17-14-20-10-4-5-11-21(20)24-15-16-25(30-24)22-12-6-7-13-23(22)29-18-19-8-2-1-3-9-19/h1-13,15-16H,14,17-18H2,(H,27,28)

>  <InChI Key>
ASVCOSIDAVCXKO-UHFFFAOYSA-N

