
 CHEMBL3589837

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.0706    0.4531   -0.3137 C   0  0  0  0  0
    1.4672    0.5122   -0.3565 C   0  0  0  0  0
    2.2619   -0.5874    0.0107 C   0  0  0  0  0
    1.5906   -1.7588    0.4049 C   0  0  0  0  0
    0.1922   -1.8271    0.4397 C   0  0  0  0  0
   -0.5794   -0.7176    0.0859 C   0  0  0  0  0
   -2.0852   -0.7547    0.1861 C   0  0  0  0  0
   -2.5729   -0.4873    1.6085 C   0  0  0  0  0
   -2.2741    0.9429    2.0327 C   0  0  0  0  0
   -2.7096    1.8840    1.3766 O   0  0  0  0  0
   -1.5146    1.0002    3.1873 N   0  0  0  0  0
   -1.0133    2.1325    3.8136 C   0  0  0  0  0
   -0.3174    2.1591    5.0145 C   0  0  0  0  0
    0.0673    3.5023    5.3544 C   0  0  0  0  0
   -0.3404    4.4218    4.4161 C   0  0  0  0  0
   -1.1836    3.6803    3.1330 S   0  0  0  0  0
   -0.0439    0.9678    5.8000 C   0  0  0  0  0
   -0.3526   -0.1725    5.4814 O   0  0  0  0  0
    0.5908    1.2008    6.9703 O   0  0  0  0  0
    3.7416   -0.5072   -0.0028 C   0  0  0  0  0
    4.4125    0.6743    0.3676 C   0  0  0  0  0
    5.8084    0.7557    0.3575 C   0  0  0  0  0
    6.5585   -0.3497   -0.0128 C   0  0  0  0  0
    5.9351   -1.5343   -0.3812 C   0  0  0  0  0
    4.5366   -1.6066   -0.3802 C   0  0  0  0  0
    7.9160   -0.2315   -0.0008 O   0  0  0  0  0
   -0.5050    1.3380   -0.5830 H   0  0  0  0  0
    1.9271    1.4416   -0.6862 H   0  0  0  0  0
    2.1532   -2.6373    0.7135 H   0  0  0  0  0
   -0.2849   -2.7517    0.7564 H   0  0  0  0  0
   -2.4386   -1.7409   -0.1405 H   0  0  0  0  0
   -2.5210   -0.0327   -0.5159 H   0  0  0  0  0
   -2.1357   -1.2098    2.3068 H   0  0  0  0  0
   -3.6606   -0.6161    1.6590 H   0  0  0  0  0
   -1.2873    0.1233    3.6517 H   0  0  0  0  0
    0.6183    3.7719    6.2483 H   0  0  0  0  0
   -0.1849    5.4920    4.4218 H   0  0  0  0  0
    0.6826    0.3108    7.3677 H   0  0  0  0  0
    3.8518    1.5516    0.6836 H   0  0  0  0  0
    6.3032    1.6796    0.6428 H   0  0  0  0  0
    6.5102   -2.4065   -0.6748 H   0  0  0  0  0
    4.0705   -2.5385   -0.6930 H   0  0  0  0  0
    8.3028   -1.0767   -0.2816 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3589837

>  <PubChem CID>
122181143

>  <Formula>
C20H17NO4S

>  <Molecular Weight>
367.419000

>  <IUPAC Name>
2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC=C1CCC(=O)NC2=C(C=CS2)C(=O)O)C3=CC=C(C=C3)O

>  <Isomeric SMILES>
C1=CC(=CC=C1CCC(=O)NC2=C(C=CS2)C(=O)O)C3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C20H17NO4S/c22-16-8-6-15(7-9-16)14-4-1-13(2-5-14)3-10-18(23)21-19-17(20(24)25)11-12-26-19/h1-2,4-9,11-12,22H,3,10H2,(H,21,23)(H,24,25)

>  <InChI Key>
CSRAIWQUACQRNV-UHFFFAOYSA-N

