
 CHEMBL3885415

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.6510    3.4495   -3.2251 C   0  0  0  0  0
    3.1688    2.1933   -2.5064 C   0  0  0  0  0
    3.1694    2.3298   -0.9959 C   0  0  0  0  0
    2.3083    3.2846   -0.4193 C   0  0  0  0  0
    2.2310    3.4487    0.9628 C   0  0  0  0  0
    3.0095    2.6575    1.7968 C   0  0  0  0  0
    3.8651    1.7035    1.2463 C   0  0  0  0  0
    3.9639    1.5201   -0.1479 C   0  0  0  0  0
    4.8632    0.4675   -0.6470 C   0  0  0  0  0
    4.5007   -0.8893   -0.5377 C   0  0  0  0  0
    5.3242   -1.9022   -1.0092 C   0  0  0  0  0
    6.5357   -1.5872   -1.6239 C   0  0  0  0  0
    6.9441   -0.2393   -1.7635 C   0  0  0  0  0
    6.1146    0.7666   -1.2516 C   0  0  0  0  0
    6.8517    2.3173   -1.4679 S   0  0  0  0  0
    8.1432    1.6852   -2.3839 C   0  0  0  0  0
    8.1096    0.3085   -2.4024 C   0  0  0  0  0
    9.1242    2.6155   -3.0379 C   0  0  0  0  0
   10.2406    3.0352   -2.1934 N   0  0  0  0  0
   11.2957    2.1485   -1.9470 C   0  0  0  0  0
   11.9956    2.3035   -0.7447 C   0  0  0  0  0
   13.1248    1.5363   -0.4578 C   0  0  0  0  0
   13.5924    0.6148   -1.3898 C   0  0  0  0  0
   12.9343    0.4604   -2.6148 C   0  0  0  0  0
   11.7996    1.2446   -2.8891 C   0  0  0  0  0
   13.4718   -0.4915   -3.6510 C   0  0  0  0  0
   14.4479    0.1687   -4.5872 C   0  0  0  0  0
   14.1707    0.7991   -5.5950 O   0  0  0  0  0
   15.7314    0.0321   -4.1957 O   0  0  0  0  0
    3.7003    3.2699   -4.3035 H   0  0  0  0  0
    4.6450    3.7537   -2.8876 H   0  0  0  0  0
    2.9748    4.2938   -3.0598 H   0  0  0  0  0
    3.7793    1.3471   -2.8356 H   0  0  0  0  0
    2.1466    1.9600   -2.8307 H   0  0  0  0  0
    1.6807    3.9071   -1.0538 H   0  0  0  0  0
    1.5603    4.1919    1.3852 H   0  0  0  0  0
    2.9518    2.7779    2.8750 H   0  0  0  0  0
    4.4671    1.0907    1.9157 H   0  0  0  0  0
    3.5502   -1.1527   -0.0758 H   0  0  0  0  0
    5.0196   -2.9410   -0.9100 H   0  0  0  0  0
    7.1671   -2.3858   -2.0057 H   0  0  0  0  0
    8.8682   -0.2939   -2.8873 H   0  0  0  0  0
    8.5871    3.5265   -3.3353 H   0  0  0  0  0
    9.4686    2.1883   -3.9865 H   0  0  0  0  0
   10.6308    3.9134   -2.5308 H   0  0  0  0  0
   11.6436    3.0269   -0.0123 H   0  0  0  0  0
   13.6404    1.6667    0.4895 H   0  0  0  0  0
   14.4820    0.0315   -1.1621 H   0  0  0  0  0
   11.3346    1.1503   -3.8661 H   0  0  0  0  0
   12.6549   -0.9119   -4.2501 H   0  0  0  0  0
   13.9509   -1.3550   -3.1736 H   0  0  0  0  0
   16.2376    0.5459   -4.8595 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  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  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 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3885415

>  <PubChem CID>
134131209

>  <Formula>
C25H23NO2S

>  <Molecular Weight>
401.524000

>  <IUPAC Name>
2-[3-[[7-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]phenyl]acetic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC=CC=C1C2=CC=CC3=C2SC(=C3)CNC4=CC=CC(=C4)CC(=O)O

>  <Isomeric SMILES>
CCC1=CC=CC=C1C2=CC=CC3=C2SC(=C3)CNC4=CC=CC(=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H23NO2S/c1-2-18-8-3-4-11-22(18)23-12-6-9-19-15-21(29-25(19)23)16-26-20-10-5-7-17(13-20)14-24(27)28/h3-13,15,26H,2,14,16H2,1H3,(H,27,28)

>  <InChI Key>
DQEIXFLEOVOQHX-UHFFFAOYSA-N

