
 CHEMBL205434

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.2381   -0.4365   -0.5685 C   0  0  0  0  0
    2.6928   -0.1818   -0.3931 C   0  0  0  0  0
    3.2912    1.0234   -0.0690 C   0  0  0  0  0
    4.9903    0.8182    0.0115 S   0  0  0  0  0
    4.8206   -0.8500   -0.3725 C   0  0  0  0  0
    3.5745   -1.2440   -0.5485 N   0  0  0  0  0
    5.9951   -1.7376   -0.4331 C   0  0  0  0  0
    7.2747   -1.2771   -0.7826 C   0  0  0  0  0
    8.3695   -2.1470   -0.8229 C   0  0  0  0  0
    8.2129   -3.5049   -0.5180 C   0  0  0  0  0
    6.9365   -3.9746   -0.1756 C   0  0  0  0  0
    5.8428   -3.1018   -0.1393 C   0  0  0  0  0
    9.3857   -4.4540   -0.5594 C   0  0  0  0  0
    9.6247   -5.0402    0.6460 F   0  0  0  0  0
    9.2007   -5.4740   -1.4426 F   0  0  0  0  0
   10.5560   -3.8567   -0.9212 F   0  0  0  0  0
    2.6809    2.3531    0.2447 C   0  0  0  0  0
    1.7720    2.8672   -0.7733 N   0  0  0  0  0
    1.2292    4.1491   -0.6289 C   0  0  0  0  0
    1.3238    4.9033    0.5455 C   0  0  0  0  0
    0.6916    6.1473    0.6667 C   0  0  0  0  0
   -0.0809    6.6611   -0.3766 C   0  0  0  0  0
   -0.2216    5.8955   -1.5366 C   0  0  0  0  0
    0.4272    4.6577   -1.6583 C   0  0  0  0  0
   -0.8098    7.9283   -0.2443 C   0  0  0  0  0
   -0.3100    9.0093    0.3721 C   0  0  0  0  0
   -1.1219   10.2247    0.4951 C   0  0  0  0  0
   -2.2724   10.3872    0.1424 O   0  0  0  0  0
   -0.4068   11.1974    1.0833 O   0  0  0  0  0
    1.0405   -1.5067   -0.6901 H   0  0  0  0  0
    0.8649    0.0787   -1.4590 H   0  0  0  0  0
    0.6746   -0.0860    0.3022 H   0  0  0  0  0
    7.4415   -0.2332   -1.0419 H   0  0  0  0  0
    9.3470   -1.7540   -1.0991 H   0  0  0  0  0
    6.7860   -5.0265    0.0634 H   0  0  0  0  0
    4.8612   -3.4915    0.1279 H   0  0  0  0  0
    3.4797    3.0869    0.4167 H   0  0  0  0  0
    2.1334    2.2398    1.1907 H   0  0  0  0  0
    2.0899    2.6909   -1.7235 H   0  0  0  0  0
    1.8909    4.5514    1.4009 H   0  0  0  0  0
    0.7938    6.6896    1.6044 H   0  0  0  0  0
   -0.8432    6.2460   -2.3580 H   0  0  0  0  0
    0.2794    4.0794   -2.5666 H   0  0  0  0  0
   -1.8089    7.9526   -0.6782 H   0  0  0  0  0
    0.6862    9.0384    0.7971 H   0  0  0  0  0
   -1.0276   11.9539    1.1197 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  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 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 36  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 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL205434

>  <PubChem CID>
44409933

>  <Formula>
C21H17F3N2O2S

>  <Molecular Weight>
418.434000

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

>  <XlogP>
5.4

>  <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)C=CC(=O)O

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

>  <InChI Std. ID>
InChI=1S/C21H17F3N2O2S/c1-13-18(12-25-17-9-2-14(3-10-17)4-11-19(27)28)29-20(26-13)15-5-7-16(8-6-15)21(22,23)24/h2-11,25H,12H2,1H3,(H,27,28)/b11-4+

>  <InChI Key>
AKPCUYWXGDJENF-NYYWCZLTSA-N

