
 CHEMBL605330

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.8843   -3.7488    0.7637 C   0  0  0  0  0
    3.1294   -2.9807    0.4526 C   0  0  0  0  0
    3.2679   -1.7973   -0.2632 C   0  0  0  0  0
    4.6620   -1.3687   -0.3058 C   0  0  0  0  0
    5.5005   -2.3263    0.2466 C   0  0  0  0  0
    4.6294   -3.5963    0.9790 S   0  0  0  0  0
    6.9951   -2.3424    0.3000 C   0  0  0  0  0
    5.1719   -0.1360   -0.9125 C   0  0  0  0  0
    6.0832   -0.1216   -1.7307 O   0  0  0  0  0
    4.5660    0.9978   -0.4285 N   0  0  0  0  0
    4.9135    2.3284   -0.8896 C   0  0  0  0  0
    4.0440    2.7234   -2.0860 C   0  0  0  0  0
    4.8420    3.2841    0.2897 C   0  0  0  0  0
    5.9785    3.4277    1.1058 C   0  0  0  0  0
    5.9574    4.2539    2.2319 C   0  0  0  0  0
    4.7914    4.9460    2.5678 C   0  0  0  0  0
    3.6500    4.8038    1.7706 C   0  0  0  0  0
    3.6734    3.9752    0.6437 C   0  0  0  0  0
    4.7171    5.8257    3.7573 C   0  0  0  0  0
    3.7351    6.4504    4.1181 O   0  0  0  0  0
    5.8709    5.8822    4.4438 O   0  0  0  0  0
    2.1285   -1.0852   -0.9452 C   0  0  0  0  0
    1.9643   -1.6019   -2.3660 C   0  0  0  0  0
    2.8032   -2.5397   -2.9960 C   0  0  0  0  0
    2.5779   -2.9633   -4.3177 C   0  0  0  0  0
    1.4926   -2.4316   -5.0249 C   0  0  0  0  0
    0.6537   -1.4962   -4.4248 C   0  0  0  0  0
    0.8882   -1.0872   -3.1107 C   0  0  0  0  0
    3.4770   -3.9860   -4.9699 C   0  0  0  0  0
    2.8131   -5.1371   -5.2735 F   0  0  0  0  0
    4.0070   -3.5435   -6.1444 F   0  0  0  0  0
    4.5365   -4.3624   -4.2011 F   0  0  0  0  0
    2.0780   -4.8235    0.8472 H   0  0  0  0  0
    1.1320   -3.6186   -0.0204 H   0  0  0  0  0
    1.4564   -3.4008    1.7094 H   0  0  0  0  0
    7.3863   -3.3268    0.5798 H   0  0  0  0  0
    7.3569   -1.6120    1.0302 H   0  0  0  0  0
    7.4213   -2.0984   -0.6782 H   0  0  0  0  0
    3.9008    0.9083    0.3271 H   0  0  0  0  0
    5.9499    2.3141   -1.2514 H   0  0  0  0  0
    2.9744    2.6547   -1.8584 H   0  0  0  0  0
    4.2299    2.0542   -2.9337 H   0  0  0  0  0
    4.2601    3.7472   -2.4103 H   0  0  0  0  0
    6.8928    2.8846    0.8689 H   0  0  0  0  0
    6.8531    4.3434    2.8417 H   0  0  0  0  0
    2.7346    5.3349    2.0272 H   0  0  0  0  0
    2.7633    3.8788    0.0566 H   0  0  0  0  0
    5.6734    6.4890    5.1879 H   0  0  0  0  0
    2.2912   -0.0049   -0.9782 H   0  0  0  0  0
    1.1981   -1.2502   -0.3884 H   0  0  0  0  0
    3.6562   -2.9669   -2.4700 H   0  0  0  0  0
    1.3004   -2.7471   -6.0492 H   0  0  0  0  0
   -0.1855   -1.0845   -4.9802 H   0  0  0  0  0
    0.2170   -0.3545   -2.6654 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL605330

>  <PubChem CID>
24953625

>  <Formula>
C24H22F3NO3S

>  <Molecular Weight>
461.499000

>  <IUPAC Name>
4-[(1S)-1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=C(S1)C)C(=O)NC(C)C2=CC=C(C=C2)C(=O)O)CC3=CC(=CC=C3)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(C(=C(S1)C)C(=O)N[C@@H](C)C2=CC=C(C=C2)C(=O)O)CC3=CC(=CC=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H22F3NO3S/c1-13(17-7-9-18(10-8-17)23(30)31)28-22(29)21-15(3)32-14(2)20(21)12-16-5-4-6-19(11-16)24(25,26)27/h4-11,13H,12H2,1-3H3,(H,28,29)(H,30,31)/t13-/m0/s1

>  <InChI Key>
DLMXCAVYRXOLRT-ZDUSSCGKSA-N

