
 CHEMBL3885401

 45 47  0  0  0  0  0  0  0  0999 V2000
    5.2487   -1.2969   -1.7436 C   0  0  0  0  0
    4.3379   -0.4685   -0.8764 C   0  0  0  0  0
    4.7633    0.8348   -0.5545 C   0  0  0  0  0
    3.9767    1.6777    0.2287 C   0  0  0  0  0
    2.7602    1.2240    0.7196 C   0  0  0  0  0
    2.3385   -0.0753    0.4343 C   0  0  0  0  0
    3.1141   -0.9494   -0.3568 C   0  0  0  0  0
    2.5749   -2.2922   -0.6452 C   0  0  0  0  0
    1.3988   -2.4237   -1.4142 C   0  0  0  0  0
    0.8448   -3.6624   -1.7007 C   0  0  0  0  0
    1.4606   -4.8221   -1.2375 C   0  0  0  0  0
    2.6504   -4.7508   -0.4742 C   0  0  0  0  0
    3.1806   -3.4890   -0.1690 C   0  0  0  0  0
    4.5916   -3.6638    0.8223 S   0  0  0  0  0
    4.6043   -5.3633    0.6774 C   0  0  0  0  0
    3.4707   -5.8130    0.0388 C   0  0  0  0  0
    5.7722   -6.1625    1.1697 C   0  0  0  0  0
    5.6911   -6.4173    2.6071 N   0  0  0  0  0
    6.8646   -7.1656    3.0534 C   0  0  0  0  0
    6.8088   -7.4082    4.5597 C   0  0  0  0  0
    8.0698   -8.1217    5.0313 C   0  0  0  0  0
    8.0274   -8.3551    6.5116 C   0  0  0  0  0
    8.4346   -7.5948    7.3759 O   0  0  0  0  0
    7.4468   -9.5246    6.8387 O   0  0  0  0  0
    5.7286   -0.6695   -2.5037 H   0  0  0  0  0
    4.7108   -2.0807   -2.2845 H   0  0  0  0  0
    6.0349   -1.7542   -1.1340 H   0  0  0  0  0
    5.7165    1.2046   -0.9273 H   0  0  0  0  0
    4.3155    2.6853    0.4548 H   0  0  0  0  0
    2.1373    1.8760    1.3254 H   0  0  0  0  0
    1.3847   -0.4137    0.8365 H   0  0  0  0  0
    0.9105   -1.5289   -1.7989 H   0  0  0  0  0
   -0.0630   -3.7286   -2.2947 H   0  0  0  0  0
    1.0314   -5.7909   -1.4810 H   0  0  0  0  0
    3.2612   -6.8630   -0.1245 H   0  0  0  0  0
    6.7003   -5.6282    0.9291 H   0  0  0  0  0
    5.8027   -7.1141    0.6234 H   0  0  0  0  0
    4.8383   -6.9359    2.8101 H   0  0  0  0  0
    7.7747   -6.6010    2.8166 H   0  0  0  0  0
    6.9210   -8.1286    2.5312 H   0  0  0  0  0
    5.9248   -8.0072    4.8135 H   0  0  0  0  0
    6.7057   -6.4543    5.0930 H   0  0  0  0  0
    8.9655   -7.5300    4.8104 H   0  0  0  0  0
    8.1995   -9.0836    4.5224 H   0  0  0  0  0
    7.4761   -9.5359    7.8189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  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 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3885401

>  <PubChem CID>
134131399

>  <Formula>
C20H21NO2S

>  <Molecular Weight>
339.453000

>  <IUPAC Name>
4-[[7-(2-methylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC=C1C2=CC=CC3=C2SC(=C3)CNCCCC(=O)O

>  <Isomeric SMILES>
CC1=CC=CC=C1C2=CC=CC3=C2SC(=C3)CNCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H21NO2S/c1-14-6-2-3-8-17(14)18-9-4-7-15-12-16(24-20(15)18)13-21-11-5-10-19(22)23/h2-4,6-9,12,21H,5,10-11,13H2,1H3,(H,22,23)

>  <InChI Key>
FAQQWLOPBMREGY-UHFFFAOYSA-N

