
 CHEMBL380504

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.7887    0.6328   -2.4550 C   0  0  0  0  0
    3.7344    0.2417   -1.0214 C   0  0  0  0  0
    3.5085    1.0738    0.0622 C   0  0  0  0  0
    3.5530    0.1546    1.5083 S   0  0  0  0  0
    3.8155   -1.2827    0.6004 C   0  0  0  0  0
    3.9265   -1.0922   -0.7001 N   0  0  0  0  0
    3.9535   -2.5938    1.2581 C   0  0  0  0  0
    3.3206   -2.9072    2.4711 C   0  0  0  0  0
    3.4723   -4.1694    3.0575 C   0  0  0  0  0
    4.2594   -5.1526    2.4433 C   0  0  0  0  0
    4.8857   -4.8493    1.2265 C   0  0  0  0  0
    4.7288   -3.5884    0.6414 C   0  0  0  0  0
    4.4355   -6.5167    3.0647 C   0  0  0  0  0
    4.0056   -7.5205    2.2510 F   0  0  0  0  0
    5.7385   -6.7957    3.3463 F   0  0  0  0  0
    3.7598   -6.6730    4.2376 F   0  0  0  0  0
    3.2610    2.5520    0.0962 C   0  0  0  0  0
    1.8535    2.9359    0.2051 N   0  0  0  0  0
    1.2159    2.9691    1.4501 C   0  0  0  0  0
   -0.1743    2.7936    1.4952 C   0  0  0  0  0
   -0.8860    2.8793    2.6969 C   0  0  0  0  0
   -0.2259    3.1803    3.8902 C   0  0  0  0  0
    1.1533    3.4009    3.8529 C   0  0  0  0  0
    1.8585    3.3086    2.6453 C   0  0  0  0  0
   -0.9926    3.3070    5.1835 C   0  0  0  0  0
   -1.2984    4.7576    5.5751 C   0  0  0  0  0
   -2.2432    5.4602    4.5999 C   0  0  0  0  0
   -1.9178    4.7493    6.9521 C   0  0  0  0  0
   -3.0989    4.6161    7.2257 O   0  0  0  0  0
   -1.0003    4.8726    7.9313 O   0  0  0  0  0
    3.9609   -0.2395   -3.0935 H   0  0  0  0  0
    4.6022    1.3443   -2.6273 H   0  0  0  0  0
    2.8461    1.0968   -2.7616 H   0  0  0  0  0
    2.6855   -2.1803    2.9737 H   0  0  0  0  0
    2.9648   -4.3795    3.9984 H   0  0  0  0  0
    5.4990   -5.5963    0.7242 H   0  0  0  0  0
    5.2213   -3.3792   -0.3079 H   0  0  0  0  0
    3.6217    2.9766   -0.8495 H   0  0  0  0  0
    3.8866    3.0315    0.8567 H   0  0  0  0  0
    1.2889    2.4469   -0.4849 H   0  0  0  0  0
   -0.7267    2.5816    0.5828 H   0  0  0  0  0
   -1.9622    2.7248    2.6852 H   0  0  0  0  0
    1.6936    3.6595    4.7608 H   0  0  0  0  0
    2.9215    3.5238    2.6708 H   0  0  0  0  0
   -0.4094    2.8194    5.9769 H   0  0  0  0  0
   -1.9230    2.7263    5.1203 H   0  0  0  0  0
   -0.3745    5.3486    5.6240 H   0  0  0  0  0
   -3.1578    4.8785    4.4400 H   0  0  0  0  0
   -1.7647    5.6179    3.6283 H   0  0  0  0  0
   -2.5406    6.4420    4.9848 H   0  0  0  0  0
   -1.5282    4.8459    8.7569 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL380504

>  <PubChem CID>
44409729

>  <Formula>
C22H21F3N2O2S

>  <Molecular Weight>
434.477000

>  <IUPAC Name>
2-methyl-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]propanoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CNC3=CC=C(C=C3)CC(C)C(=O)O

>  <Isomeric SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CNC3=CC=C(C=C3)CC(C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H21F3N2O2S/c1-13(21(28)29)11-15-3-9-18(10-4-15)26-12-19-14(2)27-20(30-19)16-5-7-17(8-6-16)22(23,24)25/h3-10,13,26H,11-12H2,1-2H3,(H,28,29)

>  <InChI Key>
AEGXQTLIMRGLHO-UHFFFAOYSA-N

